Materials id 28334 / Tl4SiSe4 / C2/c (15)

Phonon band structure

../../_images/mp-28334-band.png

Phonon DOS

../../_images/mp-28334-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28334-tprops.png

POSCAR.yaml

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

lattice:
- [    11.4950916400000001,     0.0000000000000000,    -0.0324651000000000 ] # a
- [     0.0000000000000000,     7.2085921199999996,     0.0000000000000000 ] # b
- [    -4.1147479999999996,     0.0000000000000000,    24.2075179600000006 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.4364737600000000,  0.1227472300000000,  0.3761005800000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.4364737600000000,  0.8772527700000000,  0.8761005800000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.0635262400000000,  0.3772527700000000,  0.6238994200000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0635262400000000,  0.6227472300000000,  0.1238994200000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.9364737600000000,  0.6227472300000000,  0.3761005800000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.9364737600000000,  0.3772527700000000,  0.8761005800000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.5635262400000000,  0.8772527700000000,  0.6238994200000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.5635262400000000,  0.1227472300000000,  0.1238994200000000 ]
  mass: 28.085500
- symbol: Se # 9
  coordinates: [  0.8473979100000000,  0.5418379100000000,  0.2887353500000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.0994760600000000,  0.1929538000000000,  0.8812117400000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.5994760600000000,  0.3070462000000000,  0.3812117400000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.4005239400000000,  0.3070462000000000,  0.1187882600000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.5145364600000000,  0.1499314600000000,  0.5767562500000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.9005239400000000,  0.1929538000000000,  0.6187882600000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.9854635400000000,  0.3500685400000000,  0.4232437500000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.0145364600000000,  0.3500685400000000,  0.0767562500000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.3012937600000000,  0.7214026200000000,  0.9171593000000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.1987062400000000,  0.2214026200000000,  0.5828407000000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.1987062400000000,  0.7785973800000000,  0.0828407000000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.3012937600000000,  0.2785973800000000,  0.4171593000000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.1526020900000000,  0.5418379100000000,  0.2112646500000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.6526020900000000,  0.9581620900000000,  0.7112646500000001 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.3473979100000000,  0.9581620900000000,  0.7887353499999999 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.4854635400000000,  0.1499314600000000,  0.9232437500000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.3473979100000000,  0.0418379100000000,  0.2887353500000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.5994760600000000,  0.6929538000000000,  0.8812117400000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.0994760600000000,  0.8070462000000000,  0.3812117400000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.9005239400000000,  0.8070462000000000,  0.1187882600000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.0145364600000000,  0.6499314600000000,  0.5767562500000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.4005239400000000,  0.6929538000000000,  0.6187882600000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.4854635400000000,  0.8500685400000000,  0.4232437500000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.5145364600000000,  0.8500685400000000,  0.0767562500000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.8012937600000000,  0.2214026200000000,  0.9171593000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6987062400000000,  0.7214026200000000,  0.5828407000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.6987062400000000,  0.2785973800000000,  0.0828407000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.8012937600000000,  0.7785973800000000,  0.4171593000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.6526020900000000,  0.0418379100000000,  0.2112646500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.1526020900000000,  0.4581620900000000,  0.7112646500000001 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.8473979100000000,  0.4581620900000000,  0.7887353499999999 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9854635400000000,  0.6499314600000000,  0.9232437500000000 ]
  mass: 78.960000
- symbol: Tl # 41
  coordinates: [  0.5000000000000000,  0.3323726100000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 42
  coordinates: [  0.0000000000000000,  0.1676273900000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 43
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 204.383300
- symbol: Tl # 44
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 204.383300
- symbol: Tl # 45
  coordinates: [  0.3087949300000000,  0.6299025200000000,  0.3354518100000000 ]
  mass: 204.383300
- symbol: Tl # 46
  coordinates: [  0.1912050700000000,  0.1299025200000000,  0.1645481900000000 ]
  mass: 204.383300
- symbol: Tl # 47
  coordinates: [  0.1912050700000000,  0.8700974800000000,  0.6645481900000000 ]
  mass: 204.383300
- symbol: Tl # 48
  coordinates: [  0.3087949300000000,  0.3700974800000000,  0.8354518100000000 ]
  mass: 204.383300
- symbol: Tl # 49
  coordinates: [  0.8927777800000000,  0.2217625700000000,  0.1811122200000000 ]
  mass: 204.383300
- symbol: Tl # 50
  coordinates: [  0.1072222200000000,  0.2217625700000000,  0.3188877800000000 ]
  mass: 204.383300
- symbol: Tl # 51
  coordinates: [  0.6072222200000000,  0.2782374300000000,  0.8188877800000000 ]
  mass: 204.383300
- symbol: Tl # 52
  coordinates: [  0.3927777800000000,  0.2782374300000000,  0.6811122200000000 ]
  mass: 204.383300
- symbol: Tl # 53
  coordinates: [  0.1914103400000000,  0.5416961400000000,  0.5011914000000000 ]
  mass: 204.383300
- symbol: Tl # 54
  coordinates: [  0.8085896600000000,  0.5416961400000000,  0.9988086000000000 ]
  mass: 204.383300
- symbol: Tl # 55
  coordinates: [  0.3085896600000000,  0.9583038600000000,  0.4988086000000000 ]
  mass: 204.383300
- symbol: Tl # 56
  coordinates: [  0.6914103400000000,  0.9583038600000000,  0.0011914000000000 ]
  mass: 204.383300
- symbol: Tl # 57
  coordinates: [  0.0000000000000000,  0.8323726100000000,  0.2500000000000000 ]
  mass: 204.383300
- symbol: Tl # 58
  coordinates: [  0.5000000000000000,  0.6676273900000000,  0.7500000000000000 ]
  mass: 204.383300
- symbol: Tl # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 204.383300
- symbol: Tl # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 204.383300
- symbol: Tl # 61
  coordinates: [  0.8087949300000000,  0.1299025200000000,  0.3354518100000000 ]
  mass: 204.383300
- symbol: Tl # 62
  coordinates: [  0.6912050700000000,  0.6299025200000000,  0.1645481900000000 ]
  mass: 204.383300
- symbol: Tl # 63
  coordinates: [  0.6912050700000000,  0.3700974800000000,  0.6645481900000000 ]
  mass: 204.383300
- symbol: Tl # 64
  coordinates: [  0.8087949300000000,  0.8700974800000000,  0.8354518100000000 ]
  mass: 204.383300
- symbol: Tl # 65
  coordinates: [  0.3927777800000000,  0.7217625700000000,  0.1811122200000000 ]
  mass: 204.383300
- symbol: Tl # 66
  coordinates: [  0.6072222200000000,  0.7217625700000000,  0.3188877800000000 ]
  mass: 204.383300
- symbol: Tl # 67
  coordinates: [  0.1072222200000000,  0.7782374300000000,  0.8188877800000000 ]
  mass: 204.383300
- symbol: Tl # 68
  coordinates: [  0.8927777800000000,  0.7782374300000000,  0.6811122200000000 ]
  mass: 204.383300
- symbol: Tl # 69
  coordinates: [  0.6914103400000000,  0.0416961400000000,  0.5011914000000000 ]
  mass: 204.383300
- symbol: Tl # 70
  coordinates: [  0.3085896600000000,  0.0416961400000000,  0.9988086000000000 ]
  mass: 204.383300
- symbol: Tl # 71
  coordinates: [  0.8085896600000000,  0.4583038600000000,  0.4988086000000000 ]
  mass: 204.383300
- symbol: Tl # 72
  coordinates: [  0.1914103400000000,  0.4583038600000000,  0.0011914000000000 ]
  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