Materials id 12307 / Tl2Ge2S5 / C2/c (15)

Phonon band structure

../../_images/mp-12307-band.png

Phonon DOS

../../_images/mp-12307-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12307-tprops.png

POSCAR.yaml

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

lattice:
- [    14.8908643099999995,     0.0000000000000000,    -0.4226481800000000 ] # a
- [     0.0000000000000000,    14.9172934599999998,     0.0000000000000000 ] # b
- [    -2.2794161399999999,     0.0000000000000000,     8.3861375999999996 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.5000000000000000,  0.0365038600000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.5000000000000000,  0.9634961399999999,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.5000000000000000,  0.3902735500000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.5000000000000000,  0.6097264500000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.8769982900000000,  0.8788877300000000,  0.0438490500000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.1230017100000000,  0.8788877300000000,  0.4561509500000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.1230017100000000,  0.1211122700000000,  0.9561509500000001 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.8769982900000000,  0.1211122700000000,  0.5438490499999999 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.2854206400000000,  0.0465198500000000,  0.4280971400000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.7145793600000000,  0.0465198500000000,  0.0719028600000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.7145793600000000,  0.9534801500000000,  0.5719028600000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2854206400000000,  0.9534801500000000,  0.9280971400000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.5447700900000000,  0.7837175300000000,  0.5587072600000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.4552299100000000,  0.7837175300000000,  0.9412927400000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4552299100000000,  0.2162824700000000,  0.4412927400000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.5447700900000000,  0.2162824700000000,  0.0587072600000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.3190015300000000,  0.7880045100000000,  0.2316382700000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.6809984700000000,  0.7880045100000000,  0.2683617300000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.6809984700000000,  0.2119954900000000,  0.7683617300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.3190015300000000,  0.2119954900000000,  0.7316382700000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0000000000000000,  0.5365038600000001,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0000000000000000,  0.4634961400000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.0000000000000000,  0.8902735500000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0000000000000000,  0.1097264500000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.3769982900000000,  0.3788877300000000,  0.0438490500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.6230017100000000,  0.3788877300000000,  0.4561509500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.6230017100000000,  0.6211122700000000,  0.9561509500000001 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3769982900000000,  0.6211122700000000,  0.5438490499999999 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7854206400000000,  0.5465198500000000,  0.4280971400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2145793600000000,  0.5465198500000000,  0.0719028600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.2145793600000000,  0.4534801500000000,  0.5719028600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7854206400000000,  0.4534801500000000,  0.9280971400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.0447700900000000,  0.2837175300000000,  0.5587072600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.9552299100000000,  0.2837175300000000,  0.9412927400000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.9552299100000000,  0.7162824700000000,  0.4412927400000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0447700900000000,  0.7162824700000000,  0.0587072600000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.8190015300000000,  0.2880045100000000,  0.2316382700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1809984700000000,  0.2880045100000000,  0.2683617300000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1809984700000000,  0.7119954900000000,  0.7683617300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.8190015300000000,  0.7119954900000000,  0.7316382700000000 ]
  mass: 32.065000
- symbol: Ge # 41
  coordinates: [  0.5681790400000000,  0.7025568500000000,  0.1111133000000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.4318209600000000,  0.7025568500000000,  0.3888867000000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.4318209600000000,  0.2974431500000000,  0.8888867000000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.5681790400000000,  0.2974431500000000,  0.6111133000000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.3925510400000000,  0.1270929500000000,  0.5899804600000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.6074489600000000,  0.1270929500000000,  0.9100195400000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.6074489600000000,  0.8729070500000000,  0.4100195400000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.3925510400000000,  0.8729070500000000,  0.0899804600000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.0681790400000000,  0.2025568500000000,  0.1111133000000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.9318209600000000,  0.2025568500000000,  0.3888867000000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.9318209600000000,  0.7974431500000000,  0.8888867000000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.0681790400000000,  0.7974431500000000,  0.6111133000000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.8925510400000000,  0.6270929500000000,  0.5899804600000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.1074489600000000,  0.6270929500000000,  0.9100195400000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.1074489600000000,  0.3729070500000000,  0.4100195400000000 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.8925510400000000,  0.3729070500000000,  0.0899804600000000 ]
  mass: 72.640000
- symbol: Tl # 57
  coordinates: [  0.8621724400000000,  0.9369109900000000,  0.3951557100000000 ]
  mass: 204.383300
- symbol: Tl # 58
  coordinates: [  0.1378275600000000,  0.9369109900000000,  0.1048442900000000 ]
  mass: 204.383300
- symbol: Tl # 59
  coordinates: [  0.1378275600000000,  0.0630890100000000,  0.6048442900000000 ]
  mass: 204.383300
- symbol: Tl # 60
  coordinates: [  0.8621724400000000,  0.0630890100000000,  0.8951557100000000 ]
  mass: 204.383300
- symbol: Tl # 61
  coordinates: [  0.3299242700000000,  0.1283416000000000,  0.1055967500000000 ]
  mass: 204.383300
- symbol: Tl # 62
  coordinates: [  0.6700757300000000,  0.1283416000000000,  0.3944032500000000 ]
  mass: 204.383300
- symbol: Tl # 63
  coordinates: [  0.6700757300000000,  0.8716584000000001,  0.8944032500000000 ]
  mass: 204.383300
- symbol: Tl # 64
  coordinates: [  0.3299242700000000,  0.8716584000000001,  0.6055967500000000 ]
  mass: 204.383300
- symbol: Tl # 65
  coordinates: [  0.3621724400000000,  0.4369109900000000,  0.3951557100000000 ]
  mass: 204.383300
- symbol: Tl # 66
  coordinates: [  0.6378275600000000,  0.4369109900000000,  0.1048442900000000 ]
  mass: 204.383300
- symbol: Tl # 67
  coordinates: [  0.6378275600000000,  0.5630890100000000,  0.6048442900000000 ]
  mass: 204.383300
- symbol: Tl # 68
  coordinates: [  0.3621724400000000,  0.5630890100000000,  0.8951557100000000 ]
  mass: 204.383300
- symbol: Tl # 69
  coordinates: [  0.8299242700000000,  0.6283415999999999,  0.1055967500000000 ]
  mass: 204.383300
- symbol: Tl # 70
  coordinates: [  0.1700757300000000,  0.6283415999999999,  0.3944032500000000 ]
  mass: 204.383300
- symbol: Tl # 71
  coordinates: [  0.1700757300000000,  0.3716584000000000,  0.8944032500000000 ]
  mass: 204.383300
- symbol: Tl # 72
  coordinates: [  0.8299242700000000,  0.3716584000000000,  0.6055967500000000 ]
  mass: 204.383300
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