Materials id 540818 / Tl2Ge2Se5 / C2/c (15)

Phonon band structure

../../_images/mp-540818-band.png

Phonon DOS

../../_images/mp-540818-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540818-tprops.png

POSCAR.yaml

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

lattice:
- [    15.4902243100000003,     0.0000000000000000,    -0.0961979300000000 ] # a
- [     0.0000000000000000,    15.4268318000000004,     0.0000000000000000 ] # b
- [    -2.5844186100000002,     0.0000000000000000,     8.5308074000000005 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.1701344000000000,  0.3699518700000000,  0.9077329000000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.8298656000000000,  0.3699518700000000,  0.5922671000000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.8298656000000000,  0.6300481300000000,  0.0922671000000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.1701344000000000,  0.6300481300000000,  0.4077329000000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.6414430500000000,  0.5572691300000000,  0.5935192800000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.3585569500000000,  0.5572691300000000,  0.9064807200000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.3585569500000000,  0.4427308700000000,  0.4064807200000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.6414430500000000,  0.4427308700000000,  0.0935192800000000 ]
  mass: 204.383300
- symbol: Tl # 9
  coordinates: [  0.6701344000000000,  0.8699518700000000,  0.9077329000000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.3298656000000000,  0.8699518700000000,  0.5922671000000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.3298656000000000,  0.1300481300000000,  0.0922671000000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.6701344000000000,  0.1300481300000000,  0.4077329000000000 ]
  mass: 204.383300
- symbol: Tl # 13
  coordinates: [  0.1414430500000000,  0.0572691300000000,  0.5935192800000000 ]
  mass: 204.383300
- symbol: Tl # 14
  coordinates: [  0.8585569500000000,  0.0572691300000000,  0.9064807200000000 ]
  mass: 204.383300
- symbol: Tl # 15
  coordinates: [  0.8585569500000000,  0.9427308700000000,  0.4064807200000000 ]
  mass: 204.383300
- symbol: Tl # 16
  coordinates: [  0.1414430500000000,  0.9427308700000000,  0.0935192800000000 ]
  mass: 204.383300
- symbol: Ge # 17
  coordinates: [  0.1084284800000000,  0.3741405500000000,  0.4140139600000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.8915715200000000,  0.3741405500000000,  0.0859860400000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.8915715200000000,  0.6258594500000000,  0.5859860400000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.1084284800000000,  0.6258594500000000,  0.9140139600000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.9313613400000000,  0.7988987100000000,  0.8902044800000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.0686386600000000,  0.7988987100000000,  0.6097955200000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.0686386600000000,  0.2011012900000000,  0.1097955200000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.9313613400000000,  0.2011012900000000,  0.3902044800000000 ]
  mass: 72.640000
- symbol: Ge # 25
  coordinates: [  0.6084284800000000,  0.8741405500000000,  0.4140139600000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.3915715200000000,  0.8741405500000000,  0.0859860400000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.3915715200000000,  0.1258594500000000,  0.5859860400000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.6084284800000000,  0.1258594500000000,  0.9140139600000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.4313613400000000,  0.2988987100000000,  0.8902044800000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.5686386600000000,  0.2988987100000000,  0.6097955200000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.5686386600000000,  0.7011012900000000,  0.1097955200000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.4313613400000000,  0.7011012900000000,  0.3902044800000000 ]
  mass: 72.640000
- symbol: Se # 33
  coordinates: [  0.1869125100000000,  0.2874788500000000,  0.2721721400000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.8130874900000000,  0.2874788500000000,  0.2278278600000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.8130874900000000,  0.7125211500000000,  0.7278278600000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.1869125100000000,  0.7125211500000000,  0.7721721400000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.9525579100000000,  0.7179991600000000,  0.4290547400000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0474420900000000,  0.7179991600000000,  0.0709452600000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0474420900000000,  0.2820008400000000,  0.5709452600000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9525579100000000,  0.2820008400000000,  0.9290547400000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.2187536200000000,  0.4569706500000000,  0.5876727300000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7812463800000000,  0.4569706500000000,  0.9123272700000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7812463800000000,  0.5430293500000000,  0.4123272700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2187536200000000,  0.5430293500000000,  0.0876727300000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.6240165400000000,  0.6227418500000000,  0.9391635000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.3759834600000000,  0.6227418500000000,  0.5608365000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.3759834600000000,  0.3772581500000000,  0.0608365000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.6240165400000000,  0.3772581500000000,  0.4391635000000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.0000000000000000,  0.1015881700000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.0000000000000000,  0.8984118300000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.0000000000000000,  0.4699681900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0000000000000000,  0.5300318100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.6869125100000000,  0.7874788500000000,  0.2721721400000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.3130874900000000,  0.7874788500000000,  0.2278278600000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3130874900000000,  0.2125211500000000,  0.7278278600000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.6869125100000000,  0.2125211500000000,  0.7721721400000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.4525579100000000,  0.2179991600000000,  0.4290547400000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.5474420900000000,  0.2179991600000000,  0.0709452600000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.5474420900000000,  0.7820008400000000,  0.5709452600000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.4525579100000000,  0.7820008400000000,  0.9290547400000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.7187536200000000,  0.9569706500000000,  0.5876727300000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.2812463800000000,  0.9569706500000000,  0.9123272700000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.2812463800000000,  0.0430293500000000,  0.4123272700000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.7187536200000000,  0.0430293500000000,  0.0876727300000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.1240165400000000,  0.1227418500000000,  0.9391635000000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.8759834600000000,  0.1227418500000000,  0.5608365000000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.8759834600000000,  0.8772581500000000,  0.0608365000000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.1240165400000000,  0.8772581500000000,  0.4391635000000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.5000000000000000,  0.6015881700000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.5000000000000000,  0.3984118300000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.5000000000000000,  0.9699681900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.5000000000000000,  0.0300318100000000,  0.7500000000000000 ]
  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

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