Materials id 2994 / Co2(GeTe)3 / bdt

Phonon band structure

../../_images/mp-2994-band.png

Phonon DOS

../../_images/mp-2994-dos.png

Thermal properties at constant volume

../../_images/mp-2994-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.2109328799999997,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -6.1054664499999998,    10.5749780700000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.9830141900000005 ] # c
points:
- symbol: Co # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2447371100000000 ]
  mass: 58.933195
- symbol: Co # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7552628900000000 ]
  mass: 58.933195
- symbol: Co # 3
  coordinates: [  0.6682033200000000,  0.8330911300000000,  0.5812151400000000 ]
  mass: 58.933195
- symbol: Co # 4
  coordinates: [  0.1669088700000000,  0.8351122000000000,  0.5812151400000000 ]
  mass: 58.933195
- symbol: Co # 5
  coordinates: [  0.1648878000000000,  0.3317966800000000,  0.5812151400000000 ]
  mass: 58.933195
- symbol: Co # 6
  coordinates: [  0.3317966800000000,  0.1669088700000000,  0.4187848600000000 ]
  mass: 58.933195
- symbol: Co # 7
  coordinates: [  0.8330911300000000,  0.1648878000000000,  0.4187848600000000 ]
  mass: 58.933195
- symbol: Co # 8
  coordinates: [  0.8351122000000000,  0.6682033200000000,  0.4187848600000000 ]
  mass: 58.933195
- symbol: Co # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5780704400000000 ]
  mass: 58.933195
- symbol: Co # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0885962200000000 ]
  mass: 58.933195
- symbol: Co # 11
  coordinates: [  0.3348699900000000,  0.1664244600000000,  0.9145484699999999 ]
  mass: 58.933195
- symbol: Co # 12
  coordinates: [  0.8335755400000000,  0.1684455400000000,  0.9145484699999999 ]
  mass: 58.933195
- symbol: Co # 13
  coordinates: [  0.8315544600000000,  0.6651300100000000,  0.9145484699999999 ]
  mass: 58.933195
- symbol: Co # 14
  coordinates: [  0.9984633400000000,  0.5002422000000000,  0.7521181900000000 ]
  mass: 58.933195
- symbol: Co # 15
  coordinates: [  0.4997578000000000,  0.4982211300000000,  0.7521181900000000 ]
  mass: 58.933195
- symbol: Co # 16
  coordinates: [  0.5017788700000000,  0.0015366600000000,  0.7521181900000000 ]
  mass: 58.933195
- symbol: Co # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9114037800000000 ]
  mass: 58.933195
- symbol: Co # 18
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4219295600000000 ]
  mass: 58.933195
- symbol: Co # 19
  coordinates: [  0.0015366600000000,  0.4997578000000000,  0.2478818100000000 ]
  mass: 58.933195
- symbol: Co # 20
  coordinates: [  0.5002422000000000,  0.5017788700000000,  0.2478818100000000 ]
  mass: 58.933195
- symbol: Co # 21
  coordinates: [  0.4982211300000000,  0.9984633400000000,  0.2478818100000000 ]
  mass: 58.933195
- symbol: Co # 22
  coordinates: [  0.6651300100000000,  0.8335755400000000,  0.0854515300000000 ]
  mass: 58.933195
- symbol: Co # 23
  coordinates: [  0.1664244600000000,  0.8315544600000000,  0.0854515300000000 ]
  mass: 58.933195
- symbol: Co # 24
  coordinates: [  0.1684455400000000,  0.3348699900000000,  0.0854515300000000 ]
  mass: 58.933195
- symbol: Ge # 25
  coordinates: [  0.5018860000000001,  0.3265900000000000,  0.4943690700000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.6734100000000000,  0.1752960100000000,  0.4943690700000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.8247039900000001,  0.4981140000000000,  0.4943690700000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.4981140000000000,  0.6734100000000000,  0.5056309300000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.3265900000000000,  0.8247039900000001,  0.5056309300000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.1752960100000000,  0.5018860000000001,  0.5056309300000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.9503293600000000,  0.2189697300000000,  0.5503261300000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.7810302700000000,  0.7313596200000000,  0.5503261300000000 ]
  mass: 72.640000
- symbol: Ge # 33
  coordinates: [  0.2686403800000000,  0.0496706400000000,  0.5503261300000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.0496706400000000,  0.7810302700000000,  0.4496738700000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.2189697300000000,  0.2686403800000000,  0.4496738700000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.7313596200000000,  0.9503293600000000,  0.4496738700000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.1685526700000000,  0.6599233300000000,  0.8277023999999999 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.3400766700000000,  0.5086293400000000,  0.8277023999999999 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.4913706600000000,  0.8314473300000000,  0.8277023999999999 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.1647806600000000,  0.0067433400000000,  0.8389642600000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.9932566600000000,  0.1580373300000000,  0.8389642600000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.8419626700000000,  0.8352193400000000,  0.8389642600000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.6169960200000000,  0.5523030700000000,  0.8836594600000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.4476969300000000,  0.0646929600000000,  0.8836594600000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.9353070400000000,  0.3830039800000000,  0.8836594600000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.7163373100000000,  0.1143636000000000,  0.7830072000000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.8856364000000000,  0.6019737100000000,  0.7830072000000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.3980262900000000,  0.2836626900000000,  0.7830072000000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.8352193400000000,  0.9932566600000000,  0.1610357400000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.0067433400000000,  0.8419626700000000,  0.1610357400000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.1580373300000000,  0.1647806600000000,  0.1610357400000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.8314473300000000,  0.3400766700000000,  0.1722976000000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.6599233300000000,  0.4913706600000000,  0.1722976000000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.5086293400000000,  0.1685526700000000,  0.1722976000000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.2836626900000000,  0.8856364000000000,  0.2169928000000000 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.1143636000000000,  0.3980262900000000,  0.2169928000000000 ]
  mass: 72.640000
- symbol: Ge # 57
  coordinates: [  0.6019737100000000,  0.7163373100000000,  0.2169928000000000 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.3830039800000000,  0.4476969300000000,  0.1163405400000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.5523030700000000,  0.9353070400000000,  0.1163405400000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.0646929600000000,  0.6169960200000000,  0.1163405400000000 ]
  mass: 72.640000
- symbol: Te # 61
  coordinates: [  0.2677899800000000,  0.8806841600000000,  0.7313504600000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.1193158400000000,  0.3871058200000000,  0.7313504600000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.6128941800000000,  0.7322100200000000,  0.7313504600000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.7322100200000000,  0.1193158400000000,  0.2686495400000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.8806841600000000,  0.6128941800000000,  0.2686495400000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.3871058200000000,  0.2677899800000000,  0.2686495400000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.8388099999999999,  0.0174274600000000,  0.6659300900000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.9825725400000000,  0.8213825300000001,  0.6659300900000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.1786174700000000,  0.1611900000000000,  0.6659300900000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.1611900000000000,  0.9825725400000000,  0.3340699100000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.0174274600000000,  0.1786174700000000,  0.3340699100000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.8213825300000001,  0.8388099999999999,  0.3340699100000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.9344566500000000,  0.2140174900000000,  0.0646838000000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.7859825100000000,  0.7204391600000000,  0.0646838000000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.2795608400000000,  0.0655433500000000,  0.0646838000000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.3988766900000000,  0.4526491800000000,  0.6019828699999999 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.5473508200000000,  0.9462275100000000,  0.6019828699999999 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.0537724900000000,  0.6011233100000000,  0.6019828699999999 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.5054766700000000,  0.3507607900000000,  0.9992634200000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.6492392100000000,  0.1547158700000000,  0.9992634200000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.8452841300000000,  0.4945233300000000,  0.9992634200000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.8278566600000000,  0.3159058800000000,  0.6674032500000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.6840941200000000,  0.5119508000000000,  0.6674032500000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.4880492000000000,  0.1721433400000000,  0.6674032500000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.6011233100000000,  0.5473508200000000,  0.3980171300000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.4526491800000000,  0.0537724900000000,  0.3980171300000000 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.9462275100000000,  0.3988766900000000,  0.3980171300000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.0655433500000000,  0.7859825100000000,  0.9353162000000000 ]
  mass: 127.600000
- symbol: Te # 89
  coordinates: [  0.2140174900000000,  0.2795608400000000,  0.9353162000000000 ]
  mass: 127.600000
- symbol: Te # 90
  coordinates: [  0.7204391600000000,  0.9344566500000000,  0.9353162000000000 ]
  mass: 127.600000
- symbol: Te # 91
  coordinates: [  0.1721433400000000,  0.6840941200000000,  0.3325967500000000 ]
  mass: 127.600000
- symbol: Te # 92
  coordinates: [  0.3159058800000000,  0.4880492000000000,  0.3325967500000000 ]
  mass: 127.600000
- symbol: Te # 93
  coordinates: [  0.5119508000000000,  0.8278566600000000,  0.3325967500000000 ]
  mass: 127.600000
- symbol: Te # 94
  coordinates: [  0.4945233300000000,  0.6492392100000000,  0.0007365800000000 ]
  mass: 127.600000
- symbol: Te # 95
  coordinates: [  0.3507607900000000,  0.8452841300000000,  0.0007365800000000 ]
  mass: 127.600000
- symbol: Te # 96
  coordinates: [  0.1547158700000000,  0.5054766700000000,  0.0007365800000000 ]
  mass: 127.600000
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 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 References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license