Materials id 31285 / Cs2PdSe8 / I4_1/acd (142)

Phonon band structure

../../_images/mp-31285-band.png

Phonon DOS

../../_images/mp-31285-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31285-tprops.png

POSCAR.yaml

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

lattice:
- [    14.8732070000000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.8732070000000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.8905829599999997 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.0936197400000000,  0.7456609500000000,  0.2822569300000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.2543390500000000,  0.5936197400000000,  0.5322569300000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.2456609500000000,  0.9063802600000000,  0.0322569300000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.9063802600000000,  0.2543390500000000,  0.2822569300000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.2456609500000000,  0.5936197400000000,  0.7177430700000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.0936197400000000,  0.7543390500000000,  0.4677430700000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.9063802600000000,  0.2456609500000000,  0.4677430700000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.2543390500000000,  0.9063802600000000,  0.2177430700000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.4063802600000000,  0.2543390500000000,  0.4677430700000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.2456609500000000,  0.4063802600000000,  0.2177430700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2543390500000000,  0.0936197400000000,  0.7177430700000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.5936197400000000,  0.7456609500000000,  0.4677430700000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.1593328700000000,  0.9649848500000000,  0.4907323800000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.4649848500000000,  0.8406671300000000,  0.2407323800000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5350151500000000,  0.1593328700000000,  0.2407323800000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.8406671300000000,  0.0350151500000000,  0.4907323800000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.4649848500000000,  0.6593328700000000,  0.5092676200000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.3406671300000000,  0.9649848500000000,  0.7592676200000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.1593328700000000,  0.5350151500000000,  0.2592676200000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.0350151500000000,  0.8406671300000000,  0.0092676200000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.3406671300000000,  0.0350151500000000,  0.2592676200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0350151500000000,  0.1593328700000000,  0.5092676200000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.9649848500000000,  0.8406671300000000,  0.5092676200000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.6593328700000000,  0.9649848500000000,  0.2592676200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.0350151500000000,  0.3406671300000000,  0.2407323800000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.1593328700000000,  0.0350151500000000,  0.9907323800000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.3406671300000000,  0.4649848500000000,  0.4907323800000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.4649848500000000,  0.1593328700000000,  0.7407323800000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2456609500000000,  0.0936197400000000,  0.5322569300000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.5936197400000000,  0.7543390500000000,  0.2822569300000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.4063802600000000,  0.2456609500000000,  0.2822569300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2543390500000000,  0.4063802600000000,  0.0322569300000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.5936197400000000,  0.2456609500000000,  0.7822569300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7543390500000000,  0.0936197400000000,  0.0322569300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.7456609500000000,  0.4063802600000000,  0.5322569300000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.4063802600000000,  0.7543390500000000,  0.7822569300000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.7456609500000000,  0.0936197400000000,  0.2177430700000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.5936197400000000,  0.2543390500000000,  0.9677430700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.4063802600000000,  0.7456609500000000,  0.9677430700000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.7543390500000000,  0.4063802600000000,  0.7177430700000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.9063802600000000,  0.7543390500000000,  0.9677430700000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7456609500000000,  0.9063802600000000,  0.7177430700000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7543390500000000,  0.5936197400000000,  0.2177430700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.0936197400000000,  0.2456609500000000,  0.9677430700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.6593328700000000,  0.4649848500000000,  0.9907323800000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.9649848500000000,  0.3406671300000000,  0.7407323800000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.0350151500000000,  0.6593328700000000,  0.7407323800000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3406671300000000,  0.5350151500000000,  0.9907323800000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.9649848500000000,  0.1593328700000000,  0.0092676200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.8406671300000000,  0.4649848500000000,  0.2592676200000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.6593328700000000,  0.0350151500000000,  0.7592676200000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.5350151500000000,  0.3406671300000000,  0.5092676200000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.8406671300000000,  0.5350151500000000,  0.7592676200000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.5350151500000000,  0.6593328700000000,  0.0092676200000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.4649848500000000,  0.3406671300000000,  0.0092676200000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.1593328700000000,  0.4649848500000000,  0.7592676200000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.5350151500000000,  0.8406671300000000,  0.7407323800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.6593328700000000,  0.5350151500000000,  0.4907323800000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.8406671300000000,  0.9649848500000000,  0.9907323800000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.9649848500000000,  0.6593328700000000,  0.2407323800000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.7456609500000000,  0.5936197400000000,  0.0322569300000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.0936197400000000,  0.2543390500000000,  0.7822569300000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.9063802600000000,  0.7456609500000000,  0.7822569300000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.7543390500000000,  0.9063802600000000,  0.5322569300000000 ]
  mass: 78.960000
- symbol: Pd # 65
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 66
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 106.420000
- symbol: Pd # 67
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 68
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 106.420000
- symbol: Pd # 69
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 70
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 106.420000
- symbol: Pd # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 72
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 106.420000
- symbol: Cs # 73
  coordinates: [  0.8879420800000000,  0.8879420800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 74
  coordinates: [  0.3879420800000000,  0.1120579200000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 75
  coordinates: [  0.6120579200000000,  0.8879420800000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 76
  coordinates: [  0.1120579200000000,  0.1120579200000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 77
  coordinates: [  0.3879420800000000,  0.8879420800000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 78
  coordinates: [  0.8879420800000000,  0.1120579200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 79
  coordinates: [  0.1120579200000000,  0.8879420800000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 80
  coordinates: [  0.6120579200000000,  0.1120579200000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 81
  coordinates: [  0.3879420800000000,  0.3879420800000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 82
  coordinates: [  0.8879420800000000,  0.6120579200000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 83
  coordinates: [  0.1120579200000000,  0.3879420800000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 84
  coordinates: [  0.6120579200000000,  0.6120579200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 85
  coordinates: [  0.8879420800000000,  0.3879420800000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 86
  coordinates: [  0.3879420800000000,  0.6120579200000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 87
  coordinates: [  0.6120579200000000,  0.3879420800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 88
  coordinates: [  0.1120579200000000,  0.6120579200000000,  0.0000000000000000 ]
  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
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

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