Materials id 23090 / La3Si2S8I / C2/c (15)

Phonon band structure

../../_images/mp-23090-band.png

Phonon DOS

../../_images/mp-23090-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23090-tprops.png

POSCAR.yaml

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

lattice:
- [    15.8924191500000003,     0.0000000000000000,     0.0133373000000000 ] # a
- [     0.0000000000000000,     7.8571185500000000,     0.0000000000000000 ] # b
- [    -1.4766451899999999,     0.0000000000000000,    10.7304787899999994 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.3399044900000000,  0.9632788799999999,  0.9694426800000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.1600955100000000,  0.5367211200000001,  0.0305573200000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.3399044900000000,  0.0367211200000000,  0.4694426800000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.1600955100000000,  0.4632788800000000,  0.5305573200000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.8399044900000000,  0.4632788800000000,  0.9694426800000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.6600955100000000,  0.0367211200000000,  0.0305573200000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.8399044900000000,  0.5367211200000001,  0.4694426800000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.6600955100000000,  0.9632788799999999,  0.5305573200000000 ]
  mass: 28.085500
- symbol: S  # 9
  coordinates: [  0.0672347400000000,  0.3470558600000000,  0.0443704000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.4327652600000000,  0.8470558600000000,  0.4556296000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.4327652600000000,  0.1529441400000000,  0.9556296000000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.0672347400000000,  0.6529441400000000,  0.5443704000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.1499976100000000,  0.3972759400000000,  0.3396677000000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.1499976100000000,  0.6027240600000000,  0.8396677000000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.3500023900000000,  0.8972759400000000,  0.1603323000000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.3500023900000000,  0.1027240600000000,  0.6603323000000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.1455412000000000,  0.2550894700000000,  0.6491941600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3544588000000000,  0.7550894700000000,  0.8508058400000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.3544588000000000,  0.2449105300000000,  0.3508058400000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1455412000000000,  0.7449105300000000,  0.1491941600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.2827667200000000,  0.5702330300000000,  0.5858763400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2172332800000000,  0.0702330300000000,  0.9141236600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.2172332800000000,  0.9297669700000000,  0.4141236600000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2827667200000000,  0.4297669700000000,  0.0858763400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.5672347400000000,  0.8470558600000000,  0.0443704000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.9327652600000000,  0.3470558600000000,  0.4556296000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9327652600000000,  0.6529441400000000,  0.9556296000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5672347400000000,  0.1529441400000000,  0.5443704000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.6499976100000000,  0.8972759400000000,  0.3396677000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.6499976100000000,  0.1027240600000000,  0.8396677000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.8500023900000000,  0.3972759400000000,  0.1603323000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8500023900000000,  0.6027240600000000,  0.6603323000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6455412000000000,  0.7550894700000000,  0.6491941600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8544588000000000,  0.2550894700000000,  0.8508058400000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.8544588000000000,  0.7449105300000000,  0.3508058400000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6455412000000000,  0.2449105300000000,  0.1491941600000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7827667200000000,  0.0702330300000000,  0.5858763400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.7172332800000000,  0.5702330300000000,  0.9141236600000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7172332800000000,  0.4297669700000000,  0.4141236600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7827667200000000,  0.9297669700000000,  0.0858763400000000 ]
  mass: 32.065000
- symbol: I  # 41
  coordinates: [  0.0000000000000000,  0.0137239400000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.0000000000000000,  0.9862760600000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.5000000000000000,  0.5137239400000000,  0.2500000000000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.5000000000000000,  0.4862760600000000,  0.7500000000000000 ]
  mass: 126.904470
- symbol: La # 45
  coordinates: [  0.0000000000000000,  0.4066387800000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 46
  coordinates: [  0.0000000000000000,  0.5933612200000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.1978525500000000,  0.8794008300000000,  0.6803015700000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.3021474500000000,  0.3794008300000000,  0.8196984300000000 ]
  mass: 138.905470
- symbol: La # 49
  coordinates: [  0.3021474500000000,  0.6205991700000000,  0.3196984300000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.1978525500000000,  0.1205991700000000,  0.1803015700000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.5000000000000000,  0.9066387800000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.5000000000000000,  0.0933612200000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.6978525500000000,  0.3794008300000000,  0.6803015700000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.8021474500000000,  0.8794008300000000,  0.8196984300000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.8021474500000000,  0.1205991700000000,  0.3196984300000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.6978525500000000,  0.6205991700000000,  0.1803015700000000 ]
  mass: 138.905470
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