Materials id 15077 / Ag7AsS6 / P2_13 (198)

Phonon band structure

../../_images/mp-15077-band.png

Phonon DOS

../../_images/mp-15077-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15077-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3056305300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.3056305300000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.3056305300000002 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.8696847599999999,  0.6236146299999999,  0.1146174100000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.3696847600000000,  0.8763853700000001,  0.8853825900000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.1303152400000000,  0.1236146300000000,  0.3853825900000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.8763853700000001,  0.8853825900000000,  0.3696847600000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.3853825900000000,  0.1303152400000000,  0.1236146300000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8853825900000000,  0.3696847600000000,  0.8763853700000001 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6236146299999999,  0.1146174100000000,  0.8696847599999999 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.1146174100000000,  0.8696847599999999,  0.6236146299999999 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.1236146300000000,  0.3853825900000000,  0.1303152400000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.3763853700000000,  0.6146174100000000,  0.6303152400000001 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.6146174100000000,  0.6303152400000001,  0.3763853700000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.6303152400000001,  0.3763853700000000,  0.6146174100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.2288751800000000,  0.2711248200000000,  0.7288751800000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0371345400000000,  0.0371345400000000,  0.0371345400000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.2711248200000000,  0.7288751800000000,  0.2288751800000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.7711248200000000,  0.7711248200000000,  0.7711248200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6223021000000000,  0.8776979000000000,  0.1223021000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.8776979000000000,  0.1223021000000000,  0.6223021000000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.1223021000000000,  0.6223021000000000,  0.8776979000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.3776979000000000,  0.3776979000000000,  0.3776979000000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.9628654600000000,  0.5371345400000000,  0.4628654600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5371345400000000,  0.4628654600000000,  0.9628654600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4628654600000000,  0.9628654600000000,  0.5371345400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.7288751800000000,  0.2288751800000000,  0.2711248200000000 ]
  mass: 32.065000
- symbol: As # 25
  coordinates: [  0.4988716900000000,  0.0011283100000000,  0.9988716900000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.0011283100000000,  0.9988716900000000,  0.4988716900000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.9988716900000000,  0.4988716900000000,  0.0011283100000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.5011283100000000,  0.5011283100000000,  0.5011283100000000 ]
  mass: 74.921600
- symbol: Ag # 29
  coordinates: [  0.6522845800000000,  0.6748252200000000,  0.9860227200000000 ]
  mass: 107.868200
- symbol: Ag # 30
  coordinates: [  0.1522845800000000,  0.8251747800000000,  0.0139772800000000 ]
  mass: 107.868200
- symbol: Ag # 31
  coordinates: [  0.3477154200000000,  0.1748252200000000,  0.5139772800000000 ]
  mass: 107.868200
- symbol: Ag # 32
  coordinates: [  0.8251747800000000,  0.0139772800000000,  0.1522845800000000 ]
  mass: 107.868200
- symbol: Ag # 33
  coordinates: [  0.5139772800000000,  0.3477154200000000,  0.1748252200000000 ]
  mass: 107.868200
- symbol: Ag # 34
  coordinates: [  0.0139772800000000,  0.1522845800000000,  0.8251747800000000 ]
  mass: 107.868200
- symbol: Ag # 35
  coordinates: [  0.6748252200000000,  0.9860227200000000,  0.6522845800000000 ]
  mass: 107.868200
- symbol: Ag # 36
  coordinates: [  0.9860227200000000,  0.6522845800000000,  0.6748252200000000 ]
  mass: 107.868200
- symbol: Ag # 37
  coordinates: [  0.1748252200000000,  0.5139772800000000,  0.3477154200000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.3251747800000000,  0.4860227200000000,  0.8477154200000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.4860227200000000,  0.8477154200000000,  0.3251747800000000 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.8477154200000000,  0.3251747800000000,  0.4860227200000000 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.7588752200000000,  0.4688990800000000,  0.2595677200000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.2588752200000000,  0.0311009200000000,  0.7404322800000001 ]
  mass: 107.868200
- symbol: Ag # 43
  coordinates: [  0.2411247800000000,  0.9688990800000000,  0.2404322800000000 ]
  mass: 107.868200
- symbol: Ag # 44
  coordinates: [  0.0311009200000000,  0.7404322800000001,  0.2588752200000000 ]
  mass: 107.868200
- symbol: Ag # 45
  coordinates: [  0.2404322800000000,  0.2411247800000000,  0.9688990800000000 ]
  mass: 107.868200
- symbol: Ag # 46
  coordinates: [  0.7404322800000001,  0.2588752200000000,  0.0311009200000000 ]
  mass: 107.868200
- symbol: Ag # 47
  coordinates: [  0.4688990800000000,  0.2595677200000000,  0.7588752200000000 ]
  mass: 107.868200
- symbol: Ag # 48
  coordinates: [  0.2595677200000000,  0.7588752200000000,  0.4688990800000000 ]
  mass: 107.868200
- symbol: Ag # 49
  coordinates: [  0.9688990800000000,  0.2404322800000000,  0.2411247800000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.5311009200000000,  0.7595677199999999,  0.7411247800000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.7595677199999999,  0.7411247800000000,  0.5311009200000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.7411247800000000,  0.5311009200000000,  0.7595677199999999 ]
  mass: 107.868200
- symbol: Ag # 53
  coordinates: [  0.0956788000000000,  0.4043212000000000,  0.5956788000000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.4043212000000000,  0.5956788000000000,  0.0956788000000000 ]
  mass: 107.868200
- symbol: Ag # 55
  coordinates: [  0.5956788000000000,  0.0956788000000000,  0.4043212000000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.9043212000000000,  0.9043212000000000,  0.9043212000000000 ]
  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

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