Materials id 14340 / Rb2Pd3Se4 / Fddd (70)

Phonon band structure

../../_images/mp-14340-band.png

Phonon DOS

../../_images/mp-14340-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14340-tprops.png

POSCAR.yaml

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

lattice:
- [     6.3452478399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.0630852300000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.7766332100000000 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.5029178700000000,  0.1661176000000000,  0.4392753800000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.7529178700000000,  0.4161176000000000,  0.8107246200000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.2529178700000000,  0.5838824000000000,  0.6892753800000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.7470821300000000,  0.4161176000000000,  0.6892753800000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.0029178700000000,  0.3338824000000000,  0.5607246200000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.4970821300000000,  0.1661176000000000,  0.5607246200000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.9970821300000000,  0.3338824000000000,  0.4392753800000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.2470821300000000,  0.5838824000000000,  0.8107246200000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.5029178700000000,  0.6661176000000000,  0.9392753800000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.7529178700000000,  0.9161176000000000,  0.3107246200000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2529178700000000,  0.0838824000000000,  0.1892753800000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7470821300000000,  0.9161176000000000,  0.1892753800000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.0029178700000000,  0.8338824000000000,  0.0607246200000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.4970821300000000,  0.6661176000000000,  0.0607246200000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.9970821300000000,  0.8338824000000000,  0.9392753800000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.2470821300000000,  0.0838824000000000,  0.3107246200000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.0029178700000000,  0.1661176000000000,  0.9392753800000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2529178700000000,  0.4161176000000000,  0.3107246200000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.7529178700000000,  0.5838824000000000,  0.1892753800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.2470821300000000,  0.4161176000000000,  0.1892753800000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.5029178700000000,  0.3338824000000000,  0.0607246200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.9970821300000000,  0.1661176000000000,  0.0607246200000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.4970821300000000,  0.3338824000000000,  0.9392753800000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.7470821300000000,  0.5838824000000000,  0.3107246200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.0029178700000000,  0.6661176000000000,  0.4392753800000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.2529178700000000,  0.9161176000000000,  0.8107246200000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.7529178700000000,  0.0838824000000000,  0.6892753800000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.2470821300000000,  0.9161176000000000,  0.6892753800000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.5029178700000000,  0.8338824000000000,  0.5607246200000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.9970821300000000,  0.6661176000000000,  0.5607246200000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.4970821300000000,  0.8338824000000000,  0.4392753800000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.7470821300000000,  0.0838824000000000,  0.8107246200000000 ]
  mass: 78.960000
- symbol: Rb # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4256758200000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6756758200000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8243241800000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5743241800000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9256758200000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1756758200000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3243241800000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0743241800000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9256758200000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1756758200000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.3243241800000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0743241800000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4256758200000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6756758200000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8243241800000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5743241800000000 ]
  mass: 85.467800
- symbol: Pd # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7494994400000000 ]
  mass: 106.420000
- symbol: Pd # 50
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4994994400000000 ]
  mass: 106.420000
- symbol: Pd # 51
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5005005600000000 ]
  mass: 106.420000
- symbol: Pd # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 53
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 106.420000
- symbol: Pd # 54
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7505005600000000 ]
  mass: 106.420000
- symbol: Pd # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2494994400000000 ]
  mass: 106.420000
- symbol: Pd # 56
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9994994400000000 ]
  mass: 106.420000
- symbol: Pd # 57
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0005005600000000 ]
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- symbol: Pd # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 59
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 106.420000
- symbol: Pd # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2505005600000000 ]
  mass: 106.420000
- symbol: Pd # 61
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2494994400000000 ]
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- symbol: Pd # 62
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9994994400000000 ]
  mass: 106.420000
- symbol: Pd # 63
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0005005600000000 ]
  mass: 106.420000
- symbol: Pd # 64
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Pd # 65
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
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- symbol: Pd # 66
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2505005600000000 ]
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  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7494994400000000 ]
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- symbol: Pd # 68
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- symbol: Pd # 70
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- symbol: Pd # 71
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- symbol: Pd # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7505005600000000 ]
  mass: 106.420000
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

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