Materials id 541953 / Rb4Zr3Te16 / C2/c (15)

Phonon band structure

../../_images/mp-541953-band.png

Phonon DOS

../../_images/mp-541953-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541953-tprops.png

POSCAR.yaml

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

lattice:
- [    11.8549214400000000,     0.0000000000000000,     0.0713104500000000 ] # a
- [     0.0000000000000000,    18.7449295999999990,     0.0000000000000000 ] # b
- [    -3.2919680499999999,     0.0000000000000000,    14.6438755999999994 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.3995527600000000,  0.8509200099999999,  0.5718195600000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.6004472400000000,  0.8509200099999999,  0.9281804400000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.6004472400000000,  0.1490799900000000,  0.4281804400000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.3995527600000000,  0.1490799900000000,  0.0718195600000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.3846338400000000,  0.3660819400000000,  0.6308933600000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.6153661600000000,  0.3660819400000000,  0.8691066400000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.6153661600000000,  0.6339180599999999,  0.3691066400000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.3846338400000000,  0.6339180599999999,  0.1308933600000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.8995527600000000,  0.3509200100000000,  0.5718195600000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.1004472400000000,  0.3509200100000000,  0.9281804400000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.1004472400000000,  0.6490799900000001,  0.4281804400000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.8995527600000000,  0.6490799900000001,  0.0718195600000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.8846338400000000,  0.8660819400000001,  0.6308933600000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.1153661600000000,  0.8660819400000001,  0.8691066400000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.1153661600000000,  0.1339180600000000,  0.3691066400000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.8846338400000000,  0.1339180600000000,  0.1308933600000000 ]
  mass: 85.467800
- symbol: Zr # 17
  coordinates: [  0.6772399700000000,  0.1172107900000000,  0.7712332200000001 ]
  mass: 91.224000
- symbol: Zr # 18
  coordinates: [  0.3227600300000000,  0.1172107900000000,  0.7287667799999999 ]
  mass: 91.224000
- symbol: Zr # 19
  coordinates: [  0.3227600300000000,  0.8827892100000000,  0.2287667800000000 ]
  mass: 91.224000
- symbol: Zr # 20
  coordinates: [  0.6772399700000000,  0.8827892100000000,  0.2712332200000000 ]
  mass: 91.224000
- symbol: Zr # 21
  coordinates: [  0.5000000000000000,  0.6115407000000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 22
  coordinates: [  0.5000000000000000,  0.3884593000000000,  0.2500000000000000 ]
  mass: 91.224000
- symbol: Zr # 23
  coordinates: [  0.1772399700000000,  0.6172107900000000,  0.7712332200000001 ]
  mass: 91.224000
- symbol: Zr # 24
  coordinates: [  0.8227600300000000,  0.6172107900000000,  0.7287667799999999 ]
  mass: 91.224000
- symbol: Zr # 25
  coordinates: [  0.8227600300000000,  0.3827892100000000,  0.2287667800000000 ]
  mass: 91.224000
- symbol: Zr # 26
  coordinates: [  0.1772399700000000,  0.3827892100000000,  0.2712332200000000 ]
  mass: 91.224000
- symbol: Zr # 27
  coordinates: [  0.0000000000000000,  0.1115407000000000,  0.7500000000000000 ]
  mass: 91.224000
- symbol: Zr # 28
  coordinates: [  0.0000000000000000,  0.8884593000000000,  0.2500000000000000 ]
  mass: 91.224000
- symbol: Te # 29
  coordinates: [  0.7979013300000000,  0.0516126500000000,  0.6270050600000000 ]
  mass: 127.600000
- symbol: Te # 30
  coordinates: [  0.2020986700000000,  0.0516126500000000,  0.8729949400000000 ]
  mass: 127.600000
- symbol: Te # 31
  coordinates: [  0.2020986700000000,  0.9483873500000000,  0.3729949400000000 ]
  mass: 127.600000
- symbol: Te # 32
  coordinates: [  0.7979013300000000,  0.9483873500000000,  0.1270050600000000 ]
  mass: 127.600000
- symbol: Te # 33
  coordinates: [  0.4515296800000000,  0.6497615100000000,  0.5550746900000000 ]
  mass: 127.600000
- symbol: Te # 34
  coordinates: [  0.5484703200000000,  0.6497615100000000,  0.9449253100000000 ]
  mass: 127.600000
- symbol: Te # 35
  coordinates: [  0.5484703200000000,  0.3502384900000000,  0.4449253100000000 ]
  mass: 127.600000
- symbol: Te # 36
  coordinates: [  0.4515296800000000,  0.3502384900000000,  0.0550746900000000 ]
  mass: 127.600000
- symbol: Te # 37
  coordinates: [  0.1227152400000000,  0.0383253700000000,  0.6247224800000000 ]
  mass: 127.600000
- symbol: Te # 38
  coordinates: [  0.8772847600000000,  0.0383253700000000,  0.8752775200000000 ]
  mass: 127.600000
- symbol: Te # 39
  coordinates: [  0.8772847600000000,  0.9616746300000000,  0.3752775200000000 ]
  mass: 127.600000
- symbol: Te # 40
  coordinates: [  0.1227152400000000,  0.9616746300000000,  0.1247224800000000 ]
  mass: 127.600000
- symbol: Te # 41
  coordinates: [  0.3192902600000000,  0.9604467800000001,  0.7584953700000000 ]
  mass: 127.600000
- symbol: Te # 42
  coordinates: [  0.6807097400000000,  0.9604467800000001,  0.7415046300000000 ]
  mass: 127.600000
- symbol: Te # 43
  coordinates: [  0.6807097400000000,  0.0395532200000000,  0.2415046300000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.3192902600000000,  0.0395532200000000,  0.2584953700000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.3510894500000000,  0.7325310800000000,  0.7839456100000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.6489105500000000,  0.7325310800000000,  0.7160543900000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.6489105500000000,  0.2674689200000000,  0.2160543900000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.3510894500000000,  0.2674689200000000,  0.2839456100000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.6402235600000000,  0.2427683400000000,  0.6575302600000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.3597764400000000,  0.2427683400000000,  0.8424697400000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.3597764400000000,  0.7572316600000000,  0.3424697400000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.6402235600000000,  0.7572316600000000,  0.1575302600000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.4864077100000000,  0.0658895600000000,  0.6224215400000001 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.5135922900000000,  0.0658895600000000,  0.8775784599999999 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.5135922900000000,  0.9341104400000000,  0.3775784600000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.4864077100000000,  0.9341104400000000,  0.1224215400000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.3515249700000000,  0.1857490000000000,  0.5564319500000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.6484750300000000,  0.1857490000000000,  0.9435680500000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.6484750300000000,  0.8142509999999999,  0.4435680500000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.3515249700000000,  0.8142509999999999,  0.0564319500000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.2979013300000000,  0.5516126500000000,  0.6270050600000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.7020986700000000,  0.5516126500000000,  0.8729949400000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.7020986700000000,  0.4483873500000000,  0.3729949400000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.2979013300000000,  0.4483873500000000,  0.1270050600000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.9515296800000000,  0.1497615100000000,  0.5550746900000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.0484703200000000,  0.1497615100000000,  0.9449253100000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.0484703200000000,  0.8502384900000000,  0.4449253100000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.9515296800000000,  0.8502384900000000,  0.0550746900000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.6227152400000000,  0.5383253700000000,  0.6247224800000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.3772847600000000,  0.5383253700000000,  0.8752775200000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.3772847600000000,  0.4616746300000000,  0.3752775200000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.6227152400000000,  0.4616746300000000,  0.1247224800000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.8192902600000000,  0.4604467800000000,  0.7584953700000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.1807097400000000,  0.4604467800000000,  0.7415046300000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.1807097400000000,  0.5395532199999999,  0.2415046300000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.8192902600000000,  0.5395532199999999,  0.2584953700000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.8510894500000000,  0.2325310800000000,  0.7839456100000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.1489105500000000,  0.2325310800000000,  0.7160543900000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.1489105500000000,  0.7674689200000000,  0.2160543900000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.8510894500000000,  0.7674689200000000,  0.2839456100000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.1402235600000000,  0.7427683400000000,  0.6575302600000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.8597764400000000,  0.7427683400000000,  0.8424697400000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.8597764400000000,  0.2572316600000000,  0.3424697400000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.1402235600000000,  0.2572316600000000,  0.1575302600000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.9864077100000000,  0.5658895600000000,  0.6224215400000001 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.0135922900000000,  0.5658895600000000,  0.8775784599999999 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.0135922900000000,  0.4341104400000000,  0.3775784600000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.9864077100000000,  0.4341104400000000,  0.1224215400000000 ]
  mass: 127.600000
- symbol: Te # 89
  coordinates: [  0.8515249700000000,  0.6857490000000001,  0.5564319500000000 ]
  mass: 127.600000
- symbol: Te # 90
  coordinates: [  0.1484750300000000,  0.6857490000000001,  0.9435680500000000 ]
  mass: 127.600000
- symbol: Te # 91
  coordinates: [  0.1484750300000000,  0.3142510000000000,  0.4435680500000000 ]
  mass: 127.600000
- symbol: Te # 92
  coordinates: [  0.8515249700000000,  0.3142510000000000,  0.0564319500000000 ]
  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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92

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