Materials id 16000 / Cs5Ti6AgSe27 / P31c (159)

Phonon band structure

../../_images/mp-16000-band.png

Phonon DOS

../../_images/mp-16000-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16000-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5765709599999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.7882854899999998,    11.7576553399999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7631539899999993 ] # c
points:
- symbol: Ti # 1
  coordinates: [  0.0196910300000000,  0.3410704800000000,  0.3945283500000000 ]
  mass: 47.867000
- symbol: Ti # 2
  coordinates: [  0.9813519000000001,  0.3084789800000000,  0.6336757600000000 ]
  mass: 47.867000
- symbol: Ti # 3
  coordinates: [  0.6915210200000000,  0.6728729200000000,  0.6336757600000000 ]
  mass: 47.867000
- symbol: Ti # 4
  coordinates: [  0.3271270800000000,  0.0186481000000000,  0.6336757600000000 ]
  mass: 47.867000
- symbol: Ti # 5
  coordinates: [  0.3084789800000000,  0.9813519000000001,  0.1336757600000000 ]
  mass: 47.867000
- symbol: Ti # 6
  coordinates: [  0.6728729200000000,  0.6915210200000000,  0.1336757600000000 ]
  mass: 47.867000
- symbol: Ti # 7
  coordinates: [  0.0186481000000000,  0.3271270800000000,  0.1336757600000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.9803089699999999,  0.3213794400000000,  0.8945283500000000 ]
  mass: 47.867000
- symbol: Ti # 9
  coordinates: [  0.6786205600000000,  0.6589295200000000,  0.8945283500000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.3410704800000000,  0.0196910300000000,  0.8945283500000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.3213794400000000,  0.9803089699999999,  0.3945283500000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.6589295200000000,  0.6786205600000000,  0.3945283500000000 ]
  mass: 47.867000
- symbol: Se # 13
  coordinates: [  0.1611106400000000,  0.3514499600000000,  0.0060884700000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.4763669300000000,  0.1808214800000000,  0.1763673700000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.8191785200000000,  0.2955454600000000,  0.1763673700000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.7044545400000000,  0.5236330700000000,  0.1763673700000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.1808214800000000,  0.4763669300000000,  0.6763673700000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2955454600000000,  0.8191785200000000,  0.6763673700000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.5236330700000000,  0.7044545400000000,  0.6763673700000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.5290397400000000,  0.1293106200000000,  0.3919477200000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.8706893800000000,  0.3997291300000000,  0.3919477200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.6002708700000000,  0.4709602600000000,  0.3919477200000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.1293106200000000,  0.5290397400000000,  0.8919477200000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.3997291300000000,  0.8706893800000000,  0.8919477200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9912909200000000,  0.4684869400000000,  0.0210119500000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.5315130600000000,  0.5228039799999999,  0.0210119500000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.4771960200000000,  0.0087090800000000,  0.0210119500000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.4684869400000000,  0.9912909200000000,  0.5210119500000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.5228039799999999,  0.5315130600000000,  0.5210119500000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.0087090800000000,  0.4771960200000000,  0.5210119500000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0998669800000000,  0.1986535300000000,  0.1178869700000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.8013464700000000,  0.9012134600000000,  0.1178869700000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.0987865400000000,  0.9001330200000000,  0.1178869700000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.1986535300000000,  0.0998669800000000,  0.6178869700000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.9012134600000000,  0.8013464700000000,  0.6178869700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.9001330200000000,  0.0987865400000000,  0.6178869700000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.0764970000000000,  0.1879494100000000,  0.3857142500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.8120505900000000,  0.8885475900000001,  0.3857142500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.1114524100000000,  0.9235030000000000,  0.3857142500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.1879494100000000,  0.0764970000000000,  0.8857142500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.8885475900000001,  0.8120505900000000,  0.8857142500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.9235030000000000,  0.1114524100000000,  0.8857142500000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1425324200000000,  0.4673165700000000,  0.2614494200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.5326834300000000,  0.6752158500000000,  0.2614494200000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.3247841500000000,  0.8574675800000000,  0.2614494200000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.4673165700000000,  0.1425324200000000,  0.7614494200000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.6752158500000000,  0.5326834300000000,  0.7614494200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8574675800000000,  0.3247841500000000,  0.7614494200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.4709602600000000,  0.6002708700000000,  0.8919477200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.6485500400000000,  0.8096606800000000,  0.0060884700000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.1903393200000000,  0.8388893600000000,  0.0060884700000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.3514499600000000,  0.1611106400000000,  0.5060884700000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.8096606800000000,  0.6485500400000000,  0.5060884700000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.8388893600000000,  0.1903393200000000,  0.5060884700000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2974333300000000,  0.1010897200000000,  0.2679581500000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.8989102800000000,  0.1963436100000000,  0.2679581500000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.8036563900000000,  0.7025666699999999,  0.2679581500000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.1010897200000000,  0.2974333300000000,  0.7679581500000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.6687884800000000,  0.8211640300000000,  0.5148121400000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.7025666699999999,  0.8036563900000000,  0.7679581500000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.3312115200000000,  0.1523755400000000,  0.0148121400000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.8476244600000000,  0.1788359700000000,  0.0148121400000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.8211640300000000,  0.6687884800000000,  0.0148121400000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.1523755400000000,  0.3312115200000000,  0.5148121400000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.1788359700000000,  0.8476244600000000,  0.5148121400000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.1963436100000000,  0.8989102800000000,  0.7679581500000000 ]
  mass: 78.960000
- symbol: Ag # 67
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5076610100000000 ]
  mass: 107.868200
- symbol: Ag # 68
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0076610100000000 ]
  mass: 107.868200
- symbol: Cs # 69
  coordinates: [  0.6500740900000000,  0.0282775100000000,  0.7503365000000000 ]
  mass: 132.905452
- symbol: Cs # 70
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4540482900000000 ]
  mass: 132.905452
- symbol: Cs # 71
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5818295500000000 ]
  mass: 132.905452
- symbol: Cs # 72
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0818295500000000 ]
  mass: 132.905452
- symbol: Cs # 73
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9540482900000000 ]
  mass: 132.905452
- symbol: Cs # 74
  coordinates: [  0.9717224900000000,  0.6217965700000000,  0.7503365000000000 ]
  mass: 132.905452
- symbol: Cs # 75
  coordinates: [  0.3782034300000000,  0.3499259100000000,  0.7503365000000000 ]
  mass: 132.905452
- symbol: Cs # 76
  coordinates: [  0.0282775100000000,  0.6500740900000000,  0.2503365000000000 ]
  mass: 132.905452
- symbol: Cs # 77
  coordinates: [  0.6217965700000000,  0.9717224900000000,  0.2503365000000000 ]
  mass: 132.905452
- symbol: Cs # 78
  coordinates: [  0.3499259100000000,  0.3782034300000000,  0.2503365000000000 ]
  mass: 132.905452
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

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