Materials id 11923 / Rb2TaCuS4 / Fddd (70)

Phonon band structure

../../_images/mp-11923-band.png

Phonon DOS

../../_images/mp-11923-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-11923-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5237694599999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4706221999999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.6736214899999986 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.0046485200000000,  0.6528684000000000,  0.8044170200000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.0046485200000000,  0.8471316000000000,  0.6955829800000000 ]
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- symbol: S  # 3
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  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.2453514800000000,  0.5971316000000000,  0.4455829800000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.7546485200000000,  0.4028684000000000,  0.4455829800000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.7546485200000000,  0.5971316000000000,  0.5544170200000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.4953514800000000,  0.6528684000000000,  0.6955829800000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.4953514800000000,  0.8471316000000000,  0.8044170200000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.0046485200000000,  0.1528684000000000,  0.3044170200000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.0046485200000000,  0.3471316000000000,  0.1955829800000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2453514800000000,  0.9028684000000000,  0.0544170200000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2453514800000000,  0.0971316000000000,  0.9455829800000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.7546485200000000,  0.9028684000000000,  0.9455829800000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.7546485200000000,  0.0971316000000000,  0.0544170200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4953514800000000,  0.1528684000000000,  0.1955829800000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.4953514800000000,  0.3471316000000000,  0.3044170200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5046485200000000,  0.6528684000000000,  0.3044170200000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.5046485200000000,  0.8471316000000000,  0.1955829800000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.7453514800000000,  0.4028684000000000,  0.0544170200000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7453514800000000,  0.5971316000000000,  0.9455829800000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.2546485200000000,  0.4028684000000000,  0.9455829800000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2546485200000000,  0.5971316000000000,  0.0544170200000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9953514800000000,  0.6528684000000000,  0.1955829800000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.9953514800000000,  0.8471316000000000,  0.3044170200000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.5046485200000000,  0.1528684000000000,  0.8044170200000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5046485200000000,  0.3471316000000000,  0.6955829800000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7453514800000000,  0.9028684000000000,  0.5544170200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7453514800000000,  0.0971316000000000,  0.4455829800000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2546485200000000,  0.9028684000000000,  0.4455829800000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2546485200000000,  0.0971316000000000,  0.5544170200000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9953514800000000,  0.1528684000000000,  0.6955829800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.9953514800000000,  0.3471316000000000,  0.8044170200000000 ]
  mass: 32.065000
- symbol: Cu # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 34
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 35
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 36
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 37
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 38
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 40
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Rb # 41
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6782226099999999 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8217773900000001 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5717773900000001 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4282226100000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1782226100000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3217773900000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0717773900000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9282226099999999 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1782226100000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3217773900000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0717773900000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9282226099999999 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6782226099999999 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8217773900000001 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5717773900000001 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4282226100000000 ]
  mass: 85.467800
- symbol: Ta # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  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.

license