Materials id 9764 / Rb2NbAgSe4 / Fddd (70)

Phonon band structure

../../_images/mp-9764-band.png

Phonon DOS

../../_images/mp-9764-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9764-tprops.png

POSCAR.yaml

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

lattice:
- [     6.0084433300000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.8612497999999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.1269129100000015 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.0255882400000000,  0.1463756400000000,  0.8086624700000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.7244117600000000,  0.3963756400000000,  0.5586624700000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.2755882400000000,  0.3963756400000000,  0.4413375300000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.2755882400000000,  0.6036243600000000,  0.5586624700000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.0255882400000000,  0.3536243600000000,  0.6913375300000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.4744117600000000,  0.1463756400000000,  0.6913375300000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.4744117600000000,  0.3536243600000000,  0.8086624700000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.7244117600000000,  0.6036243600000000,  0.4413375300000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.0255882400000000,  0.6463756400000000,  0.3086624700000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.7244117600000000,  0.8963756400000000,  0.0586624700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2755882400000000,  0.8963756400000000,  0.9413375300000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.2755882400000000,  0.1036243600000000,  0.0586624700000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.0255882400000000,  0.8536243600000000,  0.1913375300000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.4744117600000000,  0.6463756400000000,  0.1913375300000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.4744117600000000,  0.8536243600000000,  0.3086624700000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.7244117600000000,  0.1036243600000000,  0.9413375300000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.5255882400000000,  0.1463756400000000,  0.3086624700000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2244117600000000,  0.3963756400000000,  0.0586624700000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.7755882400000000,  0.3963756400000000,  0.9413375300000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7755882400000000,  0.6036243600000000,  0.0586624700000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.5255882400000000,  0.3536243600000000,  0.1913375300000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.9744117600000000,  0.1463756400000000,  0.1913375300000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.9744117600000000,  0.3536243600000000,  0.3086624700000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.2244117600000000,  0.6036243600000000,  0.9413375300000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.5255882400000000,  0.6463756400000000,  0.8086624700000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.2244117600000000,  0.8963756400000000,  0.5586624700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.7755882400000000,  0.8963756400000000,  0.4413375300000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7755882400000000,  0.1036243600000000,  0.5586624700000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.5255882400000000,  0.8536243600000000,  0.6913375300000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.9744117600000000,  0.6463756400000000,  0.6913375300000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.9744117600000000,  0.8536243600000000,  0.8086624700000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2244117600000000,  0.1036243600000000,  0.4413375300000000 ]
  mass: 78.960000
- symbol: Rb # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6812319400000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5687680600000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8187680600000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4312319400000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1812319400000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0687680600000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3187680600000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9312319400000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1812319400000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0687680600000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3187680600000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9312319400000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6812319400000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5687680600000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8187680600000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4312319400000000 ]
  mass: 85.467800
- symbol: Nb # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Nb # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 51
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 52
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 53
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Nb # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Ag # 57
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 61
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 62
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 107.868200
- symbol: Ag # 63
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 64
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 107.868200
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