Materials id 571637 / K2Cd2Te3 / P2_1/c (14)

Phonon band structure

../../_images/mp-571637-band.png

Phonon DOS

../../_images/mp-571637-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571637-tprops.png

POSCAR.yaml

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

lattice:
- [    13.1560144900000004,     0.0000000000000000,     0.0358119100000000 ] # a
- [     0.0000000000000000,    15.6239378200000001,     0.0000000000000000 ] # b
- [    -1.0752301600000000,     0.0000000000000000,    14.2641632600000001 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8566274900000000,  0.0402848700000000,  0.0578011600000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2668774900000000,  0.2290659200000000,  0.7687152300000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.3565965900000000,  0.9741987000000000,  0.5478258600000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0174016400000000,  0.9442860300000000,  0.6221613000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5234344600000000,  0.4728873800000000,  0.6465113500000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.9825983600000000,  0.4442860300000000,  0.8778387000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.4765655400000000,  0.5271126200000000,  0.3534886500000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.4765655400000000,  0.9728873800000000,  0.8534886500000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.6434034100000000,  0.4741987000000000,  0.9521741400000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.7518047100000000,  0.4654192300000000,  0.2667267200000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.7331225099999999,  0.7709340800000000,  0.2312847700000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.8566274900000000,  0.4597151300000000,  0.5578011600000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.3565965900000000,  0.5258013000000000,  0.0478258600000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.2481952900000000,  0.9654192300000000,  0.2332732800000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.9825983600000000,  0.0557139700000000,  0.3778387000000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.7331225099999999,  0.7290659200000000,  0.7312847700000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.7518047100000000,  0.0345807700000000,  0.7667267200000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.6434034100000000,  0.0258013000000000,  0.4521741400000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.2668774900000000,  0.2709340800000000,  0.2687152300000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.2481952900000000,  0.5345807700000000,  0.7332732800000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.5234344600000000,  0.0271126200000000,  0.1465113500000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.1433725100000000,  0.5402848700000000,  0.4421988400000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.0174016400000000,  0.5557139700000000,  0.1221613000000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.1433725100000000,  0.9597151300000000,  0.9421988400000000 ]
  mass: 39.098300
- symbol: Cd # 25
  coordinates: [  0.3199544600000000,  0.7541378100000000,  0.3858397900000000 ]
  mass: 112.411000
- symbol: Cd # 26
  coordinates: [  0.3675767900000000,  0.2082198100000000,  0.5210519700000000 ]
  mass: 112.411000
- symbol: Cd # 27
  coordinates: [  0.6324232100000000,  0.7082198100000000,  0.9789480300000000 ]
  mass: 112.411000
- symbol: Cd # 28
  coordinates: [  0.3199544600000000,  0.7458621900000000,  0.8858397900000000 ]
  mass: 112.411000
- symbol: Cd # 29
  coordinates: [  0.8211003100000001,  0.2491601300000000,  0.4047766000000000 ]
  mass: 112.411000
- symbol: Cd # 30
  coordinates: [  0.5560918600000000,  0.2745328100000000,  0.8186754300000000 ]
  mass: 112.411000
- symbol: Cd # 31
  coordinates: [  0.8616426700000001,  0.6902187600000000,  0.4917392000000000 ]
  mass: 112.411000
- symbol: Cd # 32
  coordinates: [  0.4439081400000000,  0.7254671900000000,  0.1813245700000000 ]
  mass: 112.411000
- symbol: Cd # 33
  coordinates: [  0.5560918600000000,  0.2254671900000000,  0.3186754300000000 ]
  mass: 112.411000
- symbol: Cd # 34
  coordinates: [  0.9901304600000000,  0.7094826800000000,  0.8226468000000000 ]
  mass: 112.411000
- symbol: Cd # 35
  coordinates: [  0.4439081400000000,  0.7745328100000000,  0.6813245700000000 ]
  mass: 112.411000
- symbol: Cd # 36
  coordinates: [  0.9901304600000000,  0.7905173200000000,  0.3226468000000000 ]
  mass: 112.411000
- symbol: Cd # 37
  coordinates: [  0.1788996900000000,  0.7508398700000000,  0.5952234000000000 ]
  mass: 112.411000
- symbol: Cd # 38
  coordinates: [  0.8211003100000001,  0.2508398700000000,  0.9047766000000000 ]
  mass: 112.411000
- symbol: Cd # 39
  coordinates: [  0.1383573300000000,  0.1902187600000000,  0.0082608000000000 ]
  mass: 112.411000
- symbol: Cd # 40
  coordinates: [  0.8616426700000001,  0.8097812400000000,  0.9917392000000000 ]
  mass: 112.411000
- symbol: Cd # 41
  coordinates: [  0.0098695400000000,  0.2905173200000000,  0.1773532000000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.0098695400000000,  0.2094826800000000,  0.6773532000000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.6800455399999999,  0.2541378100000000,  0.1141602100000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.1788996900000000,  0.7491601300000000,  0.0952234000000000 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.3675767900000000,  0.2917801900000000,  0.0210519700000000 ]
  mass: 112.411000
- symbol: Cd # 46
  coordinates: [  0.6324232100000000,  0.7917801900000000,  0.4789480300000000 ]
  mass: 112.411000
- symbol: Cd # 47
  coordinates: [  0.6800455399999999,  0.2458621900000000,  0.6141602100000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.1383573300000000,  0.3097812400000000,  0.5082608000000000 ]
  mass: 112.411000
- symbol: Te # 49
  coordinates: [  0.4922501100000000,  0.8447754700000000,  0.3291119100000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.9310164300000000,  0.8793004800000001,  0.8258370400000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.7397849399999999,  0.1368175000000000,  0.2603554100000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.4110430500000000,  0.1075412400000000,  0.3642288200000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.3322006800000000,  0.1191245300000000,  0.9825349600000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.1551977800000000,  0.8603761700000000,  0.4325817400000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.3322006800000000,  0.3808754700000000,  0.4825349600000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.5889569500000000,  0.8924587600000000,  0.6357711800000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.8448022200000000,  0.1396238300000000,  0.5674182600000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.1646040400000000,  0.3671233600000000,  0.0605741600000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.4922501100000000,  0.6552245300000000,  0.8291119100000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.7397849399999999,  0.3631825000000000,  0.7603554100000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.4110430500000000,  0.3924587600000000,  0.8642288200000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.3566057700000000,  0.6542094700000000,  0.5504965800000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.5077498900000000,  0.1552245300000000,  0.6708880900000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.8353959600000000,  0.6328766400000000,  0.9394258400000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.9867510600000000,  0.3513416300000000,  0.3623252500000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.5077498900000000,  0.3447754700000000,  0.1708880900000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.1646040400000000,  0.1328766400000000,  0.5605741600000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.2602150600000000,  0.6368175000000000,  0.2396445900000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.5889569500000000,  0.6075412400000000,  0.1357711800000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.3566057700000000,  0.8457905300000000,  0.0504965800000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.0689835700000000,  0.1206995200000000,  0.1741629600000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.0689835700000000,  0.3793004800000000,  0.6741629600000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.9310164300000000,  0.6206995199999999,  0.3258370400000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.1551977800000000,  0.6396238300000000,  0.9325817400000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.6677993200000000,  0.6191245300000000,  0.5174650400000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.6677993200000000,  0.8808754700000000,  0.0174650400000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.6433942300000000,  0.3457905300000000,  0.4495034200000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.0132489400000000,  0.6486583700000000,  0.6376747500000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.6433942300000000,  0.1542094700000000,  0.9495034200000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.8448022200000000,  0.3603761700000000,  0.0674182600000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.0132489400000000,  0.8513416300000000,  0.1376747500000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.8353959600000000,  0.8671233600000000,  0.4394258400000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.2602150600000000,  0.8631825000000000,  0.7396445900000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.9867510600000000,  0.1486583700000000,  0.8623252500000000 ]
  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

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