Materials id 5094 / Co2(GeSe)3 / R-3 (148)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-5094-20180417.tar.lzma <./mp-5094-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5094/ `_
Phonon band structure
----------------------
.. image:: mp-5094-band.png
Phonon DOS
-----------
.. image:: mp-5094-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5094-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 11.6193513100000008, -0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.8096756500000000, 10.0626534000000003, 0.0000000000000000 ] # b
- [ -0.0000000000000000, 0.0000000000000000, 14.2757115300000006 ] # c
points:
- symbol: Co # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7490754900000000 ]
mass: 58.933195
- symbol: Co # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2509245100000000 ]
mass: 58.933195
- symbol: Co # 3
coordinates: [ 0.3325735700000000, 0.1657772900000000, 0.4141543500000000 ]
mass: 58.933195
- symbol: Co # 4
coordinates: [ 0.8342227100000000, 0.1667962800000000, 0.4141543500000000 ]
mass: 58.933195
- symbol: Co # 5
coordinates: [ 0.8332037200000000, 0.6674264300000000, 0.4141543500000000 ]
mass: 58.933195
- symbol: Co # 6
coordinates: [ 0.3340931000000000, 0.1675560500000000, 0.9191789800000000 ]
mass: 58.933195
- symbol: Co # 7
coordinates: [ 0.8324439500000000, 0.1665370500000000, 0.9191789800000000 ]
mass: 58.933195
- symbol: Co # 8
coordinates: [ 0.8334629500000000, 0.6659069000000000, 0.9191789800000000 ]
mass: 58.933195
- symbol: Co # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0824088200000000 ]
mass: 58.933195
- symbol: Co # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5842578400000000 ]
mass: 58.933195
- symbol: Co # 11
coordinates: [ 0.9992402300000000, 0.4991106200000000, 0.7474876800000000 ]
mass: 58.933195
- symbol: Co # 12
coordinates: [ 0.5008893800000001, 0.5001296200000001, 0.7474876800000000 ]
mass: 58.933195
- symbol: Co # 13
coordinates: [ 0.4998703800000000, 0.0007597700000000, 0.7474876800000000 ]
mass: 58.933195
- symbol: Co # 14
coordinates: [ 0.0007597700000000, 0.5008893800000001, 0.2525123200000000 ]
mass: 58.933195
- symbol: Co # 15
coordinates: [ 0.4991106200000000, 0.4998703800000000, 0.2525123200000000 ]
mass: 58.933195
- symbol: Co # 16
coordinates: [ 0.5001296200000001, 0.9992402300000000, 0.2525123200000000 ]
mass: 58.933195
- symbol: Co # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4157421600000000 ]
mass: 58.933195
- symbol: Co # 18
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9175911800000000 ]
mass: 58.933195
- symbol: Co # 19
coordinates: [ 0.6659069000000000, 0.8324439500000000, 0.0808210200000000 ]
mass: 58.933195
- symbol: Co # 20
coordinates: [ 0.1675560500000000, 0.8334629500000000, 0.0808210200000000 ]
mass: 58.933195
- symbol: Co # 21
coordinates: [ 0.1665370500000000, 0.3340931000000000, 0.0808210200000000 ]
mass: 58.933195
- symbol: Co # 22
coordinates: [ 0.6674264300000000, 0.8342227100000000, 0.5858456500000000 ]
mass: 58.933195
- symbol: Co # 23
coordinates: [ 0.1657772900000000, 0.8332037200000000, 0.5858456500000000 ]
mass: 58.933195
- symbol: Co # 24
coordinates: [ 0.1667962800000000, 0.3325735700000000, 0.5858456500000000 ]
mass: 58.933195
- symbol: Ge # 25
coordinates: [ 0.8300783600000000, 0.3305063900000000, 0.1723166900000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.6694936100000000, 0.4995719700000000, 0.1723166900000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.5004280300000000, 0.1699216400000000, 0.1723166900000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.6047741200000000, 0.7233286500000000, 0.2227612300000000 ]
mass: 72.640000
- symbol: Ge # 29
coordinates: [ 0.1185545200000000, 0.3952258800000000, 0.2227612300000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.2766713500000000, 0.8814454800000000, 0.2227612300000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.8365883100000000, 0.0028269400000000, 0.1610166400000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.9971730600000001, 0.8337613699999999, 0.1610166400000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.1662386300000000, 0.1634116900000000, 0.1610166400000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.7285592100000000, 0.9433380200000000, 0.4439054400000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.2147788200000000, 0.2714407900000000, 0.4439054400000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.0566619800000000, 0.7852211800000000, 0.4439054400000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.4967450200000000, 0.6638397300000000, 0.5056500200000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.3361602700000000, 0.8329053000000000, 0.5056500200000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.1670947000000000, 0.5032549800000000, 0.5056500200000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.2714407900000000, 0.0566619800000000, 0.5560945600000000 ]
mass: 72.640000
- symbol: Ge # 41
coordinates: [ 0.7852211800000000, 0.7285592100000000, 0.5560945600000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.9433380200000000, 0.2147788200000000, 0.5560945600000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.5032549800000000, 0.3361602700000000, 0.4943499800000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.6638397300000000, 0.1670947000000000, 0.4943499800000000 ]
mass: 72.640000
- symbol: Ge # 45
coordinates: [ 0.8329053000000000, 0.4967450200000000, 0.4943499800000000 ]
mass: 72.640000
- symbol: Ge # 46
coordinates: [ 0.3952258800000000, 0.2766713500000000, 0.7772387700000000 ]
mass: 72.640000
- symbol: Ge # 47
coordinates: [ 0.8814454800000000, 0.6047741200000000, 0.7772387700000000 ]
mass: 72.640000
- symbol: Ge # 48
coordinates: [ 0.7233286500000000, 0.1185545200000000, 0.7772387700000000 ]
mass: 72.640000
- symbol: Ge # 49
coordinates: [ 0.1634116900000000, 0.9971730600000001, 0.8389833600000000 ]
mass: 72.640000
- symbol: Ge # 50
coordinates: [ 0.0028269400000000, 0.1662386300000000, 0.8389833600000000 ]
mass: 72.640000
- symbol: Ge # 51
coordinates: [ 0.8337613699999999, 0.8365883100000000, 0.8389833600000000 ]
mass: 72.640000
- symbol: Ge # 52
coordinates: [ 0.9381074500000000, 0.3899953200000000, 0.8894279000000000 ]
mass: 72.640000
- symbol: Ge # 53
coordinates: [ 0.4518878500000000, 0.0618925500000000, 0.8894279000000000 ]
mass: 72.640000
- symbol: Ge # 54
coordinates: [ 0.6100046800000000, 0.5481121500000000, 0.8894279000000000 ]
mass: 72.640000
- symbol: Ge # 55
coordinates: [ 0.1699216400000000, 0.6694936100000000, 0.8276833099999999 ]
mass: 72.640000
- symbol: Ge # 56
coordinates: [ 0.3305063900000000, 0.5004280300000000, 0.8276833099999999 ]
mass: 72.640000
- symbol: Ge # 57
coordinates: [ 0.4995719700000000, 0.8300783600000000, 0.8276833099999999 ]
mass: 72.640000
- symbol: Ge # 58
coordinates: [ 0.0618925500000000, 0.6100046800000000, 0.1105721000000000 ]
mass: 72.640000
- symbol: Ge # 59
coordinates: [ 0.5481121500000000, 0.9381074500000000, 0.1105721000000000 ]
mass: 72.640000
- symbol: Ge # 60
coordinates: [ 0.3899953200000000, 0.4518878500000000, 0.1105721000000000 ]
mass: 72.640000
- symbol: Se # 61
coordinates: [ 0.5127133200000000, 0.8289950600000000, 0.3325450500000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.3162817500000000, 0.4872866800000000, 0.3325450500000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.1710049400000000, 0.6837182500000000, 0.3325450500000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.7853305400000000, 0.7204014700000000, 0.0652316100000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.9350709300000000, 0.2146694600000000, 0.0652316100000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.2795985300000000, 0.0649290700000000, 0.0652316100000000 ]
mass: 78.960000
- symbol: Se # 67
coordinates: [ 0.1623284000000000, 0.9829484100000000, 0.3341216100000000 ]
mass: 78.960000
- symbol: Se # 68
coordinates: [ 0.0170515900000000, 0.1793799800000000, 0.3341216100000000 ]
mass: 78.960000
- symbol: Se # 69
coordinates: [ 0.8206200200000000, 0.8376716000000000, 0.3341216100000000 ]
mass: 78.960000
- symbol: Se # 70
coordinates: [ 0.8813361199999999, 0.6129318600000000, 0.2681017200000000 ]
mass: 78.960000
- symbol: Se # 71
coordinates: [ 0.3870681400000000, 0.2684042600000000, 0.2681017200000000 ]
mass: 78.960000
- symbol: Se # 72
coordinates: [ 0.7315957400000000, 0.1186638800000000, 0.2681017200000000 ]
mass: 78.960000
- symbol: Se # 73
coordinates: [ 0.1793799800000000, 0.1623284000000000, 0.6658783900000000 ]
mass: 78.960000
- symbol: Se # 74
coordinates: [ 0.9829484100000000, 0.8206200200000000, 0.6658783900000000 ]
mass: 78.960000
- symbol: Se # 75
coordinates: [ 0.8376716000000000, 0.0170515900000000, 0.6658783900000000 ]
mass: 78.960000
- symbol: Se # 76
coordinates: [ 0.4519972100000000, 0.0537348000000000, 0.3985649400000000 ]
mass: 78.960000
- symbol: Se # 77
coordinates: [ 0.6017375900000000, 0.5480027900000000, 0.3985649400000000 ]
mass: 78.960000
- symbol: Se # 78
coordinates: [ 0.9462652000000000, 0.3982624100000000, 0.3985649400000000 ]
mass: 78.960000
- symbol: Se # 79
coordinates: [ 0.8289950600000000, 0.3162817500000000, 0.6674549500000000 ]
mass: 78.960000
- symbol: Se # 80
coordinates: [ 0.6837182500000000, 0.5127133200000000, 0.6674549500000000 ]
mass: 78.960000
- symbol: Se # 81
coordinates: [ 0.4872866800000000, 0.1710049400000000, 0.6674549500000000 ]
mass: 78.960000
- symbol: Se # 82
coordinates: [ 0.5480027900000000, 0.9462652000000000, 0.6014350600000000 ]
mass: 78.960000
- symbol: Se # 83
coordinates: [ 0.0537348000000000, 0.6017375900000000, 0.6014350600000000 ]
mass: 78.960000
- symbol: Se # 84
coordinates: [ 0.3982624100000000, 0.4519972100000000, 0.6014350600000000 ]
mass: 78.960000
- symbol: Se # 85
coordinates: [ 0.8460466500000000, 0.4956617300000000, 0.9992117200000000 ]
mass: 78.960000
- symbol: Se # 86
coordinates: [ 0.6496150800000000, 0.1539533500000000, 0.9992117200000000 ]
mass: 78.960000
- symbol: Se # 87
coordinates: [ 0.5043382700000000, 0.3503849200000000, 0.9992117200000000 ]
mass: 78.960000
- symbol: Se # 88
coordinates: [ 0.1186638800000000, 0.3870681400000000, 0.7318982800000000 ]
mass: 78.960000
- symbol: Se # 89
coordinates: [ 0.2684042600000000, 0.8813361199999999, 0.7318982800000000 ]
mass: 78.960000
- symbol: Se # 90
coordinates: [ 0.6129318600000000, 0.7315957400000000, 0.7318982800000000 ]
mass: 78.960000
- symbol: Se # 91
coordinates: [ 0.4956617300000000, 0.6496150800000000, 0.0007882800000000 ]
mass: 78.960000
- symbol: Se # 92
coordinates: [ 0.3503849200000000, 0.8460466500000000, 0.0007882800000000 ]
mass: 78.960000
- symbol: Se # 93
coordinates: [ 0.1539533500000000, 0.5043382700000000, 0.0007882800000000 ]
mass: 78.960000
- symbol: Se # 94
coordinates: [ 0.2146694600000000, 0.2795985300000000, 0.9347683900000000 ]
mass: 78.960000
- symbol: Se # 95
coordinates: [ 0.7204014700000000, 0.9350709300000000, 0.9347683900000000 ]
mass: 78.960000
- symbol: Se # 96
coordinates: [ 0.0649290700000000, 0.7853305400000000, 0.9347683900000000 ]
mass: 78.960000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath
..
The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license