Materials id 23592 / Ag2Hg7(As2I3)2 / Pa-3 (205)

Phonon band structure

../../_images/mp-23592-band.png

Phonon DOS

../../_images/mp-23592-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23592-tprops.png

POSCAR.yaml

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

lattice:
- [    13.1800640799999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.1800640799999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.1800640799999993 ] # c
points:
- symbol: As # 1
  coordinates: [  0.0530111300000000,  0.0530111300000000,  0.0530111300000000 ]
  mass: 74.921600
- symbol: As # 2
  coordinates: [  0.4469888700000000,  0.9469888700000000,  0.5530111300000000 ]
  mass: 74.921600
- symbol: As # 3
  coordinates: [  0.5530111300000000,  0.4469888700000000,  0.9469888700000000 ]
  mass: 74.921600
- symbol: As # 4
  coordinates: [  0.9469888700000000,  0.5530111300000000,  0.4469888700000000 ]
  mass: 74.921600
- symbol: As # 5
  coordinates: [  0.9469888700000000,  0.9469888700000000,  0.9469888700000000 ]
  mass: 74.921600
- symbol: As # 6
  coordinates: [  0.5530111300000000,  0.0530111300000000,  0.4469888700000000 ]
  mass: 74.921600
- symbol: As # 7
  coordinates: [  0.4469888700000000,  0.5530111300000000,  0.0530111300000000 ]
  mass: 74.921600
- symbol: As # 8
  coordinates: [  0.0530111300000000,  0.4469888700000000,  0.5530111300000000 ]
  mass: 74.921600
- symbol: As # 9
  coordinates: [  0.3893811900000000,  0.3893811900000000,  0.3893811900000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.1106188100000000,  0.6106188100000000,  0.8893811900000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.8893811900000000,  0.1106188100000000,  0.6106188100000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.6106188100000000,  0.8893811900000000,  0.1106188100000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.6106188100000000,  0.6106188100000000,  0.6106188100000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.8893811900000000,  0.3893811900000000,  0.1106188100000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.1106188100000000,  0.8893811900000000,  0.3893811900000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.3893811900000000,  0.1106188100000000,  0.8893811900000000 ]
  mass: 74.921600
- symbol: Ag # 17
  coordinates: [  0.2072253900000000,  0.2072253900000000,  0.2072253900000000 ]
  mass: 107.868200
- symbol: Ag # 18
  coordinates: [  0.2927746100000000,  0.7927746100000000,  0.7072253900000000 ]
  mass: 107.868200
- symbol: Ag # 19
  coordinates: [  0.7072253900000000,  0.2927746100000000,  0.7927746100000000 ]
  mass: 107.868200
- symbol: Ag # 20
  coordinates: [  0.7927746100000000,  0.7072253900000000,  0.2927746100000000 ]
  mass: 107.868200
- symbol: Ag # 21
  coordinates: [  0.7927746100000000,  0.7927746100000000,  0.7927746100000000 ]
  mass: 107.868200
- symbol: Ag # 22
  coordinates: [  0.7072253900000000,  0.2072253900000000,  0.2927746100000000 ]
  mass: 107.868200
- symbol: Ag # 23
  coordinates: [  0.2927746100000000,  0.7072253900000000,  0.2072253900000000 ]
  mass: 107.868200
- symbol: Ag # 24
  coordinates: [  0.2072253900000000,  0.2927746100000000,  0.7072253900000000 ]
  mass: 107.868200
- symbol: I  # 25
  coordinates: [  0.1616196700000000,  0.5550770200000000,  0.2494700300000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.2494700300000000,  0.1616196700000000,  0.5550770200000000 ]
  mass: 126.904470
- symbol: I  # 27
  coordinates: [  0.5550770200000000,  0.2494700300000000,  0.1616196700000000 ]
  mass: 126.904470
- symbol: I  # 28
  coordinates: [  0.9449229800000000,  0.7505299700000000,  0.6616196700000000 ]
  mass: 126.904470
- symbol: I  # 29
  coordinates: [  0.7494700300000000,  0.3383803300000000,  0.4449229800000000 ]
  mass: 126.904470
- symbol: I  # 30
  coordinates: [  0.4449229800000000,  0.7494700300000000,  0.3383803300000000 ]
  mass: 126.904470
- symbol: I  # 31
  coordinates: [  0.2505299700000000,  0.8383803300000000,  0.0550770200000000 ]
  mass: 126.904470
- symbol: I  # 32
  coordinates: [  0.7505299700000000,  0.6616196700000000,  0.9449229800000000 ]
  mass: 126.904470
- symbol: I  # 33
  coordinates: [  0.0550770200000000,  0.2505299700000000,  0.8383803300000000 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.6616196700000000,  0.9449229800000000,  0.7505299700000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.8383803300000000,  0.0550770200000000,  0.2505299700000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.3383803300000000,  0.4449229800000000,  0.7494700300000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.8383803300000000,  0.4449229800000000,  0.7505299700000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.7505299700000000,  0.8383803300000000,  0.4449229800000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.4449229800000000,  0.7505299700000000,  0.8383803300000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.0550770200000000,  0.2494700300000000,  0.3383803300000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.2505299700000000,  0.6616196700000000,  0.5550770200000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.5550770200000000,  0.2505299700000000,  0.6616196700000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.7494700300000000,  0.1616196700000000,  0.9449229800000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.2494700300000000,  0.3383803300000000,  0.0550770200000000 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.9449229800000000,  0.7494700300000000,  0.1616196700000000 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.3383803300000000,  0.0550770200000000,  0.2494700300000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.1616196700000000,  0.9449229800000000,  0.7494700300000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.6616196700000000,  0.5550770200000000,  0.2505299700000000 ]
  mass: 126.904470
- symbol: Hg # 49
  coordinates: [  0.2080646600000000,  0.4137606200000000,  0.4443365500000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.4443365500000000,  0.2080646600000000,  0.4137606200000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.4137606200000000,  0.4443365500000000,  0.2080646600000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.0862393800000000,  0.5556634499999999,  0.7080646600000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.9443365500000001,  0.2919353400000000,  0.5862393800000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.5862393800000000,  0.9443365500000001,  0.2919353400000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.0556634500000000,  0.7919353400000000,  0.9137606200000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.5556634499999999,  0.7080646600000000,  0.0862393800000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.9137606200000000,  0.0556634500000000,  0.7919353400000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.7080646600000000,  0.0862393800000000,  0.5556634499999999 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.7919353400000000,  0.9137606200000000,  0.0556634500000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.2919353400000000,  0.5862393800000000,  0.9443365500000001 ]
  mass: 200.590000
- symbol: Hg # 61
  coordinates: [  0.7919353400000000,  0.5862393800000000,  0.5556634499999999 ]
  mass: 200.590000
- symbol: Hg # 62
  coordinates: [  0.5556634499999999,  0.7919353400000000,  0.5862393800000000 ]
  mass: 200.590000
- symbol: Hg # 63
  coordinates: [  0.5862393800000000,  0.5556634499999999,  0.7919353400000000 ]
  mass: 200.590000
- symbol: Hg # 64
  coordinates: [  0.9137606200000000,  0.4443365500000000,  0.2919353400000000 ]
  mass: 200.590000
- symbol: Hg # 65
  coordinates: [  0.0556634500000000,  0.7080646600000000,  0.4137606200000000 ]
  mass: 200.590000
- symbol: Hg # 66
  coordinates: [  0.4137606200000000,  0.0556634500000000,  0.7080646600000000 ]
  mass: 200.590000
- symbol: Hg # 67
  coordinates: [  0.9443365500000001,  0.2080646600000000,  0.0862393800000000 ]
  mass: 200.590000
- symbol: Hg # 68
  coordinates: [  0.4443365500000000,  0.2919353400000000,  0.9137606200000000 ]
  mass: 200.590000
- symbol: Hg # 69
  coordinates: [  0.0862393800000000,  0.9443365500000001,  0.2080646600000000 ]
  mass: 200.590000
- symbol: Hg # 70
  coordinates: [  0.2919353400000000,  0.9137606200000000,  0.4443365500000000 ]
  mass: 200.590000
- symbol: Hg # 71
  coordinates: [  0.2080646600000000,  0.0862393800000000,  0.9443365500000001 ]
  mass: 200.590000
- symbol: Hg # 72
  coordinates: [  0.7080646600000000,  0.4137606200000000,  0.0556634500000000 ]
  mass: 200.590000
- symbol: Hg # 73
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 74
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 76
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 200.590000
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
- 73
- 74
- 75
- 76

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