Materials id 16001 / Rb5Ti6AgSe27 / P31c (159)

Phonon band structure

../../_images/mp-16001-band.png

Phonon DOS

../../_images/mp-16001-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16001-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2740577599999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.6370288999999998,    11.4956712400000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7586543399999996 ] # c
points:
- symbol: Ti # 1
  coordinates: [  0.9817140000000000,  0.3158870400000000,  0.3847768100000000 ]
  mass: 47.867000
- symbol: Ti # 2
  coordinates: [  0.0198580700000000,  0.3478929800000000,  0.6241500900000000 ]
  mass: 47.867000
- symbol: Ti # 3
  coordinates: [  0.3280348900000000,  0.9801419300000001,  0.6241500900000000 ]
  mass: 47.867000
- symbol: Ti # 4
  coordinates: [  0.6521070200000000,  0.6719651100000000,  0.6241500900000000 ]
  mass: 47.867000
- symbol: Ti # 5
  coordinates: [  0.6719651100000000,  0.6521070200000000,  0.1241500900000000 ]
  mass: 47.867000
- symbol: Ti # 6
  coordinates: [  0.3478929800000000,  0.0198580700000000,  0.1241500900000000 ]
  mass: 47.867000
- symbol: Ti # 7
  coordinates: [  0.9801419300000001,  0.3280348900000000,  0.1241500900000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.0182860000000000,  0.3341730600000000,  0.8847768100000000 ]
  mass: 47.867000
- symbol: Ti # 9
  coordinates: [  0.3158870400000000,  0.9817140000000000,  0.8847768100000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.6658269400000000,  0.6841129600000000,  0.8847768100000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.6841129600000000,  0.6658269400000000,  0.3847768100000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.3341730600000000,  0.0182860000000000,  0.3847768100000000 ]
  mass: 47.867000
- symbol: Se # 13
  coordinates: [  0.8438961699999999,  0.1821487500000000,  0.0041391200000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.5122156900000000,  0.6980817700000000,  0.3423430600000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.1858660800000000,  0.4877843100000000,  0.3423430600000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.3019182300000000,  0.8141339200000000,  0.3423430600000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.8141339200000000,  0.3019182300000000,  0.8423430600000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.6980817700000000,  0.5122156900000000,  0.8423430600000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.4877843100000000,  0.1858660800000000,  0.8423430600000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.4584825600000000,  0.5894667700000000,  0.1255925000000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.1309842300000000,  0.5415174400000000,  0.1255925000000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.4105332300000000,  0.8690157700000000,  0.1255925000000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.8690157700000000,  0.4105332300000000,  0.6255925000000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.5894667700000000,  0.4584825600000000,  0.6255925000000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9884022300000000,  0.4770991900000000,  0.9976797600000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.4886969500000000,  0.0115977700000000,  0.9976797600000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5229008100000000,  0.5113030500000000,  0.9976797600000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.5113030500000000,  0.5229008100000000,  0.4976797600000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.4770991900000000,  0.9884022300000000,  0.4976797600000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.0115977700000000,  0.4886969500000000,  0.4976797600000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.9224504000000000,  0.1138440600000000,  0.1326500100000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.1913936700000000,  0.0775496000000000,  0.1326500100000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.8861559400000000,  0.8086063300000000,  0.1326500100000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.8086063300000000,  0.8861559400000000,  0.6326500100000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.1138440600000000,  0.9224504000000000,  0.6326500100000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0775496000000000,  0.1913936700000000,  0.6326500100000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.8978920000000000,  0.1009888400000000,  0.4007721500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2030968300000000,  0.1021080000000000,  0.4007721500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.8990111600000000,  0.7969031700000000,  0.4007721500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.7969031700000000,  0.8990111600000000,  0.9007721500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.1009888400000000,  0.8978920000000000,  0.9007721500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1021080000000000,  0.2030968300000000,  0.9007721500000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.8537462300000001,  0.3309692800000000,  0.2578916700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.4772230700000000,  0.1462537700000000,  0.2578916700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.6690307200000000,  0.5227769300000000,  0.2578916700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5227769300000000,  0.6690307200000000,  0.7578916700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.3309692800000000,  0.8537462300000001,  0.7578916700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.1462537700000000,  0.4772230700000000,  0.7578916700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5415174400000000,  0.1309842300000000,  0.6255925000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3382525800000000,  0.1561038300000000,  0.0041391200000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.8178512500000000,  0.6617474200000000,  0.0041391200000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.6617474200000000,  0.8178512500000000,  0.5041391200000001 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.1821487500000000,  0.8438961699999999,  0.5041391200000001 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.1561038300000000,  0.3382525800000000,  0.5041391200000001 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.6946991200000000,  0.8001939500000000,  0.2512962700000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.1054948300000000,  0.3053008800000000,  0.2512962700000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.1998060500000000,  0.8945051700000000,  0.2512962700000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.8945051700000000,  0.1998060500000000,  0.7512962700000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.3589166000000000,  0.1638119000000000,  0.5128750100000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.3053008800000000,  0.1054948300000000,  0.7512962700000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.6410834000000000,  0.8048952900000000,  0.0128750100000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.1638119000000000,  0.3589166000000000,  0.0128750100000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.1951047100000000,  0.8361881000000000,  0.0128750100000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.8361881000000000,  0.1951047100000000,  0.5128750100000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.8048952900000000,  0.6410834000000000,  0.5128750100000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.8001939500000000,  0.6946991200000000,  0.7512962700000000 ]
  mass: 78.960000
- symbol: Rb # 67
  coordinates: [  0.6566195900000000,  0.0326150100000000,  0.2644320500000000 ]
  mass: 85.467800
- symbol: Rb # 68
  coordinates: [  0.3759954100000000,  0.3433804100000000,  0.2644320500000000 ]
  mass: 85.467800
- symbol: Rb # 69
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9380469200000000 ]
  mass: 85.467800
- symbol: Rb # 70
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4380469200000000 ]
  mass: 85.467800
- symbol: Rb # 71
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5695713999999999 ]
  mass: 85.467800
- symbol: Rb # 72
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0695714000000000 ]
  mass: 85.467800
- symbol: Rb # 73
  coordinates: [  0.9673849900000000,  0.6240045900000000,  0.2644320500000000 ]
  mass: 85.467800
- symbol: Rb # 74
  coordinates: [  0.0326150100000000,  0.6566195900000000,  0.7644320500000000 ]
  mass: 85.467800
- symbol: Rb # 75
  coordinates: [  0.6240045900000000,  0.9673849900000000,  0.7644320500000000 ]
  mass: 85.467800
- symbol: Rb # 76
  coordinates: [  0.3433804100000000,  0.3759954100000000,  0.7644320500000000 ]
  mass: 85.467800
- symbol: Ag # 77
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0098060600000000 ]
  mass: 107.868200
- symbol: Ag # 78
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5098060599999999 ]
  mass: 107.868200
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