Materials id 13740 / AgAsS2 / R-3 (148)

Phonon band structure

../../_images/mp-13740-band.png

Phonon DOS

../../_images/mp-13740-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13740-tprops.png

POSCAR.yaml

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

lattice:
- [    13.7343604399999997,     0.0000000500000000,     0.0000000000000000 ] # a
- [    -6.8671802599999996,    11.8943050199999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9268260200000000 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.5491624400000000,  0.1717437600000000,  0.5187511900000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.8282562400000000,  0.3774186800000000,  0.5187511900000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.6225813200000000,  0.4508375600000000,  0.5187511900000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.7841708900000000,  0.4949229100000000,  0.1479154800000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.5050770900000000,  0.2892479800000000,  0.1479154800000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.7107520200000000,  0.2158291100000000,  0.1479154800000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.4197700000000000,  0.4417826000000000,  0.8306014500000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.5582174000000000,  0.9779873900000000,  0.8306014500000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.3113207300000000,  0.0864366700000000,  0.8360652200000001 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.9135633300000000,  0.2248840700000000,  0.8360652200000001 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.7751159300000000,  0.6886792700000000,  0.8360652200000001 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.0220126100000000,  0.5802300000000000,  0.8306014500000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.2158291100000000,  0.5050770900000000,  0.8520845200000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.4949229100000000,  0.7107520200000000,  0.8520845200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.2892479800000000,  0.7841708900000000,  0.8520845200000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.4508375600000000,  0.8282562400000000,  0.4812488100000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.1717437600000000,  0.6225813200000000,  0.4812488100000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3774186800000000,  0.5491624400000000,  0.4812488100000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.0864366700000000,  0.7751159300000000,  0.1639347800000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.2248840700000000,  0.3113207300000000,  0.1639347800000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.9779873900000000,  0.4197700000000000,  0.1693985500000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5802300000000000,  0.5582174000000000,  0.1693985500000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4417826000000000,  0.0220126100000000,  0.1693985500000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.6886792700000000,  0.9135633300000000,  0.1639347800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.8824957700000000,  0.8384104200000000,  0.1854178500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1615895800000000,  0.0440853500000000,  0.1854178500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9559146500000000,  0.1175042300000000,  0.1854178500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.1175042300000000,  0.1615895800000000,  0.8145821500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8384104200000000,  0.9559146500000000,  0.8145821500000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0440853500000000,  0.8824957700000000,  0.8145821500000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7531033300000000,  0.1084492600000000,  0.4972681100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8915507400000000,  0.6446540600000000,  0.4972681100000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6446540600000000,  0.7531033300000000,  0.5027318900000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2468966700000000,  0.8915507400000000,  0.5027318900000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.1084492600000000,  0.3553459400000000,  0.5027318900000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.3553459400000000,  0.2468966700000000,  0.4972681100000000 ]
  mass: 32.065000
- symbol: As # 37
  coordinates: [  0.7134509500000000,  0.2152887000000000,  0.6479807500000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.8314956000000000,  0.3801176200000000,  0.0186859200000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.6198823800000000,  0.4513779700000000,  0.0186859200000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.7847113000000000,  0.4981622600000000,  0.6479807500000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.5018377400000000,  0.2865490500000000,  0.6479807500000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.5486220300000000,  0.1685044000000000,  0.0186859200000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.3801176200000000,  0.5486220300000000,  0.9813140800000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.4981622600000000,  0.7134509500000000,  0.3520192500000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.2865490500000000,  0.7847113000000000,  0.3520192500000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.4513779700000000,  0.8314956000000000,  0.9813140800000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.1685044000000000,  0.6198823800000000,  0.9813140800000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.2152887000000000,  0.5018377400000000,  0.3520192500000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.0467842800000000,  0.8819553600000000,  0.3146474200000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.1648289300000000,  0.0467842800000000,  0.6853525800000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.9532157200000000,  0.1180446400000000,  0.6853525800000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.1180446400000000,  0.1648289300000000,  0.3146474200000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.8351710700000000,  0.9532157200000000,  0.3146474200000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.8819553600000000,  0.8351710700000000,  0.6853525800000000 ]
  mass: 74.921600
- symbol: Ag # 55
  coordinates: [  0.7495848000000001,  0.0810709000000000,  0.9914449800000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.9189291000000001,  0.6685138900000001,  0.9914449800000000 ]
  mass: 107.868200
- symbol: Ag # 57
  coordinates: [  0.3314861100000000,  0.2504152000000000,  0.9914449800000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.5837485400000000,  0.5855957700000000,  0.6752216900000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.4144042300000000,  0.9981527800000000,  0.6752216900000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.0018472200000000,  0.4162514600000000,  0.6752216900000000 ]
  mass: 107.868200
- symbol: Ag # 61
  coordinates: [  0.4162514600000000,  0.4144042300000000,  0.3247783100000000 ]
  mass: 107.868200
- symbol: Ag # 62
  coordinates: [  0.5855957700000000,  0.0018472200000000,  0.3247783100000000 ]
  mass: 107.868200
- symbol: Ag # 63
  coordinates: [  0.9981527800000000,  0.5837485400000000,  0.3247783100000000 ]
  mass: 107.868200
- symbol: Ag # 64
  coordinates: [  0.2504152000000000,  0.9189291000000001,  0.0085550200000000 ]
  mass: 107.868200
- symbol: Ag # 65
  coordinates: [  0.0810709000000000,  0.3314861100000000,  0.0085550200000000 ]
  mass: 107.868200
- symbol: Ag # 66
  coordinates: [  0.6685138900000001,  0.7495848000000001,  0.0085550200000000 ]
  mass: 107.868200
- symbol: Ag # 67
  coordinates: [  0.0829181300000000,  0.7477375700000000,  0.6581116500000000 ]
  mass: 107.868200
- symbol: Ag # 68
  coordinates: [  0.2522624300000000,  0.3351805500000000,  0.6581116500000000 ]
  mass: 107.868200
- symbol: Ag # 69
  coordinates: [  0.6648194500000000,  0.9170818700000000,  0.6581116500000000 ]
  mass: 107.868200
- symbol: Ag # 70
  coordinates: [  0.9170818700000000,  0.2522624300000000,  0.3418883500000000 ]
  mass: 107.868200
- symbol: Ag # 71
  coordinates: [  0.7477375700000000,  0.6648194500000000,  0.3418883500000000 ]
  mass: 107.868200
- symbol: Ag # 72
  coordinates: [  0.3351805500000000,  0.0829181300000000,  0.3418883500000000 ]
  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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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