Materials id 11924 / Rb2TaCuSe4 / Fddd (70)

Phonon band structure

../../_images/mp-11924-band.png

Phonon DOS

../../_images/mp-11924-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-11924-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7055667500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.8805046599999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.4381028499999999 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Se # 9
  coordinates: [  0.2530505600000000,  0.5998260399999999,  0.5563520300000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.2530505600000000,  0.4001739600000000,  0.4436479700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.7469494400000000,  0.5998260399999999,  0.4436479700000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7469494400000000,  0.4001739600000000,  0.5563520300000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.0030505600000000,  0.3498260400000000,  0.6936479700000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.0030505600000000,  0.1501739600000000,  0.8063520300000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.4969494400000000,  0.3498260400000000,  0.8063520300000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.4969494400000000,  0.1501739600000000,  0.6936479700000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.2530505600000000,  0.0998260400000000,  0.0563520300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2530505600000000,  0.9001739600000001,  0.9436479700000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.7469494400000000,  0.0998260400000000,  0.9436479700000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7469494400000000,  0.9001739600000001,  0.0563520300000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.0030505600000000,  0.8498260399999999,  0.1936479700000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0030505600000000,  0.6501739600000001,  0.3063520300000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.4969494400000000,  0.8498260399999999,  0.3063520300000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.4969494400000000,  0.6501739600000001,  0.1936479700000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.7530505600000000,  0.5998260399999999,  0.0563520300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.7530505600000000,  0.4001739600000000,  0.9436479700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.2469494400000000,  0.5998260399999999,  0.9436479700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.2469494400000000,  0.4001739600000000,  0.0563520300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.5030505600000000,  0.3498260400000000,  0.1936479700000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.5030505600000000,  0.1501739600000000,  0.3063520300000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.9969494400000000,  0.3498260400000000,  0.3063520300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.9969494400000000,  0.1501739600000000,  0.1936479700000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7530505600000000,  0.0998260400000000,  0.5563520300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7530505600000000,  0.9001739600000001,  0.4436479700000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2469494400000000,  0.0998260400000000,  0.4436479700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2469494400000000,  0.9001739600000001,  0.5563520300000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5030505600000000,  0.8498260399999999,  0.6936479700000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.5030505600000000,  0.6501739600000001,  0.8063520300000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9969494400000000,  0.8498260399999999,  0.8063520300000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9969494400000000,  0.6501739600000001,  0.6936479700000000 ]
  mass: 78.960000
- symbol: Rb # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6794474200000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8205525800000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5705525800000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4294474200000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1794474200000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3205525800000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0705525800000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9294474200000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1794474200000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3205525800000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0705525800000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9294474200000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6794474200000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8205525800000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5705525800000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4294474200000000 ]
  mass: 85.467800
- symbol: Ta # 57
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 180.947880
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

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.

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