Materials id 623058 / Ti2Ag2P2S11 / Pnma (62)

Phonon band structure

../../_images/mp-623058-band.png

Phonon DOS

../../_images/mp-623058-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-623058-tprops.png

POSCAR.yaml

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

lattice:
- [     8.3685704100000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.7829941099999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.7768791800000017 ] # c
points:
- symbol: Ti # 1
  coordinates: [  0.2558064700000000,  0.9957647100000000,  0.4221297200000000 ]
  mass: 47.867000
- symbol: Ti # 2
  coordinates: [  0.7558064700000000,  0.5042352900000000,  0.0778702800000000 ]
  mass: 47.867000
- symbol: Ti # 3
  coordinates: [  0.2441935300000000,  0.0042352900000000,  0.9221297200000000 ]
  mass: 47.867000
- symbol: Ti # 4
  coordinates: [  0.7441935300000000,  0.4957647100000000,  0.5778702800000000 ]
  mass: 47.867000
- symbol: Ti # 5
  coordinates: [  0.7441935300000000,  0.0042352900000000,  0.5778702800000000 ]
  mass: 47.867000
- symbol: Ti # 6
  coordinates: [  0.2558064700000000,  0.5042352900000000,  0.4221297200000000 ]
  mass: 47.867000
- symbol: Ti # 7
  coordinates: [  0.2441935300000000,  0.4957647100000000,  0.9221297200000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.7558064700000000,  0.9957647100000000,  0.0778702800000000 ]
  mass: 47.867000
- symbol: Ag # 9
  coordinates: [  0.4002391000000000,  0.2500000000000000,  0.6931234200000000 ]
  mass: 107.868200
- symbol: Ag # 10
  coordinates: [  0.0997609000000000,  0.7500000000000000,  0.1931234200000000 ]
  mass: 107.868200
- symbol: Ag # 11
  coordinates: [  0.8934315800000000,  0.2500000000000000,  0.3076358900000000 ]
  mass: 107.868200
- symbol: Ag # 12
  coordinates: [  0.6065684200000000,  0.7500000000000000,  0.8076358900000000 ]
  mass: 107.868200
- symbol: Ag # 13
  coordinates: [  0.1065684200000000,  0.7500000000000000,  0.6923641100000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.9002391000000000,  0.2500000000000000,  0.8068765800000000 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.5997609000000000,  0.7500000000000000,  0.3068765800000000 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.3934315800000000,  0.2500000000000000,  0.1923641100000000 ]
  mass: 107.868200
- symbol: P  # 17
  coordinates: [  0.5011252700000000,  0.2500000000000000,  0.3465337700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.9988747300000000,  0.7500000000000000,  0.8465337700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.9950012600000000,  0.7500000000000000,  0.3487039900000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.4988747300000000,  0.7500000000000000,  0.6534662300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.0011252700000000,  0.2500000000000000,  0.1534662300000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.4950012600000000,  0.7500000000000000,  0.1512960100000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.0049987400000000,  0.2500000000000000,  0.6512960100000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.5049987400000000,  0.2500000000000000,  0.8487039900000000 ]
  mass: 30.973762
- symbol: S  # 25
  coordinates: [  0.9580326500000000,  0.5008204700000000,  0.8935200000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.6097580100000000,  0.2500000000000000,  0.2710561200000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0433682400000000,  0.5065342000000000,  0.6073562500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2426893800000000,  0.7500000000000000,  0.3429596700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7426893800000000,  0.7500000000000000,  0.1570403300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.4580326500000000,  0.9991795300000000,  0.6064800000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5433682399999999,  0.5065342000000000,  0.8926437500000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7535614400000000,  0.2500000000000000,  0.1545808900000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7409370199999999,  0.2500000000000000,  0.0136779300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8902419900000000,  0.7500000000000000,  0.7710561200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.9566317600000001,  0.0065342000000000,  0.3926437500000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2573106200000000,  0.2500000000000000,  0.8429596700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5419673500000000,  0.0008204700000000,  0.3935200000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.3848848400000000,  0.7500000000000000,  0.2271031000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.8815016900000000,  0.7500000000000000,  0.0167731800000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.1097580100000000,  0.2500000000000000,  0.2289438800000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2409370200000000,  0.2500000000000000,  0.4863220700000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7464385600000000,  0.7500000000000000,  0.6545808900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.1184983100000000,  0.2500000000000000,  0.9832268199999999 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0433682400000000,  0.9934658000000000,  0.6073562500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.0419673500000000,  0.0008204700000000,  0.1064800000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.4566317600000000,  0.0065342000000000,  0.1073562500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7573106200000000,  0.2500000000000000,  0.6570403300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6151151600000000,  0.2500000000000000,  0.7728969000000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.4566317600000000,  0.4934658000000000,  0.1073562500000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.9566317600000001,  0.4934658000000000,  0.3926437500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.4580326500000000,  0.5008204700000000,  0.6064800000000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.1151151600000000,  0.2500000000000000,  0.7271031000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2464385600000000,  0.7500000000000000,  0.8454191100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.5419673500000000,  0.4991795300000000,  0.3935200000000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.1376160100000000,  0.7500000000000000,  0.4843135400000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6184983100000000,  0.2500000000000000,  0.5167731800000001 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.9580326500000000,  0.9991795300000000,  0.8935200000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.7590629800000001,  0.7500000000000000,  0.5136779299999999 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.5433682399999999,  0.9934658000000000,  0.8926437500000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.3815016900000000,  0.7500000000000000,  0.4832268200000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.6376160100000000,  0.7500000000000000,  0.0156864600000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.3623839900000000,  0.2500000000000000,  0.9843135400000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.8848848400000000,  0.7500000000000000,  0.2728969000000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.2535614400000000,  0.2500000000000000,  0.3454191100000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.3902419900000000,  0.7500000000000000,  0.7289438800000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.8623839900000000,  0.2500000000000000,  0.5156864600000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.0419673500000000,  0.4991795300000000,  0.1064800000000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.2590629800000000,  0.7500000000000000,  0.9863220700000001 ]
  mass: 32.065000
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

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