Materials id 14941 / Al2Pb3F12 / P2_1/c (14)

Phonon band structure

../../_images/mp-14941-band.png

Phonon DOS

../../_images/mp-14941-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14941-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4297154800000005,     0.0000000000000000,    -0.0241969900000000 ] # a
- [     0.0000000000000000,     9.5621355599999998,     0.0000000000000000 ] # b
- [    -9.2763960900000004,     0.0000000000000000,    10.0913204899999993 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.7749943000000000,  0.0376476100000000,  0.3431318900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.2250057000000000,  0.5376476100000001,  0.1568681100000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.2250057000000000,  0.9623523899999999,  0.6568681100000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.7749943000000000,  0.4623523900000000,  0.8431318900000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.4456873000000000,  0.6344115200000000,  0.9402322400000001 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.5543127000000000,  0.1344115200000000,  0.5597677599999999 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.5543127000000000,  0.3655884800000000,  0.0597677600000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.4456873000000000,  0.8655884800000000,  0.4402322400000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.1572281200000000,  0.2334940800000000,  0.4492873800000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.8427718800000000,  0.7334940800000000,  0.0507126200000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.8427718800000000,  0.7665059200000000,  0.5507126200000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.1572281200000000,  0.2665059200000000,  0.9492873800000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.4313465800000000,  0.4171032700000000,  0.5589680600000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5686534200000000,  0.9171032700000000,  0.9410319400000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.5686534200000000,  0.5828967300000000,  0.4410319400000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.4313465800000000,  0.0828967300000000,  0.0589680600000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.3626541600000000,  0.4867077200000000,  0.7057391800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5635937000000000,  0.7297595300000000,  0.8007643500000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.4364063000000000,  0.2702404700000000,  0.1992356500000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5635937000000000,  0.7702404700000000,  0.3007643500000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.8361809600000000,  0.9138201100000000,  0.7149117100000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.1638190400000000,  0.4138201100000000,  0.7850882900000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.1638190400000000,  0.0861798900000000,  0.2850882900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.8361809600000000,  0.5861798900000000,  0.2149117100000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.1955474700000000,  0.9013389900000000,  0.8342627200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.8044525300000001,  0.4013389900000000,  0.6657372800000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.8044525300000001,  0.0986610100000000,  0.1657372800000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1955474700000000,  0.5986610100000000,  0.3342627200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7370091500000000,  0.2850771600000000,  0.4673552300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.2629908500000000,  0.7850771600000001,  0.0326447700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.2629908500000000,  0.7149228399999999,  0.5326447700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.7370091500000000,  0.2149228400000000,  0.9673552300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.9860946300000000,  0.1729760200000000,  0.6940630100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0139053700000000,  0.6729760200000000,  0.8059369900000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0139053700000000,  0.8270239800000000,  0.3059369900000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9860946300000000,  0.3270239800000000,  0.1940630100000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0957195700000000,  0.2969640500000000,  0.5919307500000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.9042804300000000,  0.7969640500000000,  0.9080692500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.9042804300000000,  0.7030359500000000,  0.4080692500000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0957195700000000,  0.2030359500000000,  0.0919307500000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.0833101800000000,  0.4817950300000000,  0.4471224100000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.9166898200000000,  0.9817950300000000,  0.0528775900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.9166898200000000,  0.5182049700000000,  0.5528775900000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.0833101800000000,  0.0182049700000000,  0.9471224100000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.3626541600000000,  0.0132922800000000,  0.2057391800000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.6373458400000001,  0.5132922800000000,  0.2942608200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.6373458400000001,  0.9867077200000000,  0.7942608200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.4364063000000000,  0.2297595300000000,  0.6992356500000000 ]
  mass: 18.998403
- symbol: Al # 49
  coordinates: [  0.7306500800000000,  0.6387996300000000,  0.4203734100000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.2693499200000000,  0.1387996300000000,  0.0796265900000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.2693499200000000,  0.3612003700000000,  0.5796265900000001 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.7306500800000000,  0.8612003700000000,  0.9203734099999999 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.9472953500000000,  0.3487534600000000,  0.6298257700000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.0527046500000000,  0.8487534600000000,  0.8701742300000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.0527046500000000,  0.6512465400000000,  0.3701742300000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.9472953500000000,  0.1512465400000000,  0.1298257700000000 ]
  mass: 26.981539
- symbol: Pb # 57
  coordinates: [  0.2904166800000000,  0.9967943700000000,  0.4986722000000000 ]
  mass: 207.200000
- symbol: Pb # 58
  coordinates: [  0.7095833200000000,  0.4967943700000000,  0.0013278000000000 ]
  mass: 207.200000
- symbol: Pb # 59
  coordinates: [  0.7095833200000000,  0.0032056300000000,  0.5013278000000000 ]
  mass: 207.200000
- symbol: Pb # 60
  coordinates: [  0.2904166800000000,  0.5032056300000000,  0.9986722000000000 ]
  mass: 207.200000
- symbol: Pb # 61
  coordinates: [  0.2310578600000000,  0.7843613000000000,  0.2111394400000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.7689421400000001,  0.2843613000000000,  0.2888605600000000 ]
  mass: 207.200000
- symbol: Pb # 63
  coordinates: [  0.7689421400000001,  0.2156387000000000,  0.7888605600000000 ]
  mass: 207.200000
- symbol: Pb # 64
  coordinates: [  0.2310578600000000,  0.7156387000000000,  0.7111394400000000 ]
  mass: 207.200000
- symbol: Pb # 65
  coordinates: [  0.6552171000000000,  0.8860185000000000,  0.1723909700000000 ]
  mass: 207.200000
- symbol: Pb # 66
  coordinates: [  0.3447829000000000,  0.3860185000000000,  0.3276090300000000 ]
  mass: 207.200000
- symbol: Pb # 67
  coordinates: [  0.3447829000000000,  0.1139815000000000,  0.8276090300000000 ]
  mass: 207.200000
- symbol: Pb # 68
  coordinates: [  0.6552171000000000,  0.6139815000000000,  0.6723909700000000 ]
  mass: 207.200000
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

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