Materials id 10973 / K2Ga3CuSe6 / C2/c (15)

Phonon band structure

../../_images/mp-10973-band.png

Phonon DOS

../../_images/mp-10973-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10973-tprops.png

POSCAR.yaml

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

lattice:
- [    10.9721473399999994,     0.0000000000000000,    -0.0000469800000000 ] # a
- [     0.0000000000000000,    10.9927491199999992,     0.0000000000000000 ] # b
- [    -2.7486734899999998,     0.0000000000000000,    20.6574937100000007 ] # c
points:
- symbol: K  # 1
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1694874100000000,  0.9348878700000000,  0.4200771400000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.1694874100000000,  0.0651121300000000,  0.9200771400000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.8305125900000000,  0.0651121300000000,  0.5799228600000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5845513000000000,  0.1909309700000000,  0.0797512800000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.4154487000000000,  0.1909309700000000,  0.4202487200000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.8305125900000000,  0.9348878700000000,  0.0799228600000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.4154487000000000,  0.8090690300000000,  0.9202487200000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0845513000000000,  0.3090690300000000,  0.5797512800000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.6694874100000000,  0.4348878700000000,  0.4200771400000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.6694874100000000,  0.5651121300000000,  0.9200771400000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.3305125900000000,  0.5651121300000000,  0.5799228600000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.0845513000000000,  0.6909309700000000,  0.0797512800000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.9154487000000000,  0.6909309700000000,  0.4202487200000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.3305125900000000,  0.4348878700000000,  0.0799228600000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.9154487000000000,  0.3090690300000000,  0.9202487200000000 ]
  mass: 39.098300
- symbol: Cu # 17
  coordinates: [  0.2505512500000000,  0.1868455200000000,  0.7500742000000000 ]
  mass: 63.546000
- symbol: Cu # 18
  coordinates: [  0.7494487500000000,  0.1868455200000000,  0.7499258000000000 ]
  mass: 63.546000
- symbol: Cu # 19
  coordinates: [  0.7494487500000000,  0.8131544800000000,  0.2499258000000000 ]
  mass: 63.546000
- symbol: Cu # 20
  coordinates: [  0.2505512500000000,  0.8131544800000000,  0.2500742000000000 ]
  mass: 63.546000
- symbol: Cu # 21
  coordinates: [  0.7505512500000000,  0.6868455200000000,  0.7500742000000000 ]
  mass: 63.546000
- symbol: Cu # 22
  coordinates: [  0.2494487500000000,  0.6868455200000000,  0.7499258000000000 ]
  mass: 63.546000
- symbol: Cu # 23
  coordinates: [  0.2494487500000000,  0.3131544800000000,  0.2499258000000000 ]
  mass: 63.546000
- symbol: Cu # 24
  coordinates: [  0.7505512500000000,  0.3131544800000000,  0.2500742000000000 ]
  mass: 63.546000
- symbol: Ga # 25
  coordinates: [  0.2179095700000000,  0.0632619800000000,  0.1209872100000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.7820904300000000,  0.9367380199999999,  0.8790127900000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.7820904300000000,  0.0632619800000000,  0.3790127900000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.5328837199999999,  0.1871934500000000,  0.8796675800000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.4671162800000000,  0.1871934500000000,  0.6203324200000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.4671162800000000,  0.8128065500000000,  0.1203324200000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.5328837199999999,  0.8128065500000000,  0.3796675800000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.5000000000000000,  0.9413420000000000,  0.7500000000000000 ]
  mass: 69.723000
- symbol: Ga # 33
  coordinates: [  0.5000000000000000,  0.0586580000000000,  0.2500000000000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.5000000000000000,  0.4326844900000000,  0.7500000000000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.2179095700000000,  0.9367380199999999,  0.6209872100000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.5000000000000000,  0.5673155100000000,  0.2500000000000000 ]
  mass: 69.723000
- symbol: Ga # 37
  coordinates: [  0.7179095700000000,  0.5632619800000001,  0.1209872100000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.2820904300000000,  0.4367380200000000,  0.8790127900000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.2820904300000000,  0.5632619800000001,  0.3790127900000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.0328837200000000,  0.6871934500000000,  0.8796675800000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.9671162800000001,  0.6871934500000000,  0.6203324200000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.9671162800000001,  0.3128065500000000,  0.1203324200000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.0328837200000000,  0.3128065500000000,  0.3796675800000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.0000000000000000,  0.4413420000000000,  0.7500000000000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.0000000000000000,  0.5586580000000000,  0.2500000000000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.0000000000000000,  0.9326844900000000,  0.7500000000000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.7179095700000000,  0.4367380200000000,  0.6209872100000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.0000000000000000,  0.0673155100000000,  0.2500000000000000 ]
  mass: 69.723000
- symbol: Se # 49
  coordinates: [  0.6511547100000000,  0.3179352600000000,  0.8190590400000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4113732800000000,  0.7012796900000000,  0.4494998300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.4113732800000000,  0.2987203100000000,  0.9494998300000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.5886267200000000,  0.2987203100000000,  0.5505001700000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.3839727200000000,  0.9437451800000000,  0.3192420000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.6160272800000000,  0.9437451800000000,  0.1807580000000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.6160272800000000,  0.0562548200000000,  0.6807580000000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.3839727200000000,  0.0562548200000000,  0.8192420000000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.3111147400000000,  0.9248899200000000,  0.0503931300000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.6888852600000001,  0.9248899200000000,  0.4496068700000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.6888852600000001,  0.0751100800000000,  0.9496068700000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.3111147400000000,  0.0751100800000000,  0.5503931300000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.1008964500000000,  0.9317217400000000,  0.1819711100000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.8991035500000000,  0.9317217400000000,  0.3180288900000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.8991035500000000,  0.0682782600000000,  0.8180288900000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.1008964500000000,  0.0682782600000000,  0.6819711100000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.3488452900000000,  0.3179352600000000,  0.6809409600000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.3488452900000000,  0.6820647399999999,  0.1809409600000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.6511547100000000,  0.6820647399999999,  0.3190590400000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.3653968700000000,  0.8053733500000000,  0.6820156000000001 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.6346031300000000,  0.8053733500000000,  0.8179843999999999 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.6346031300000000,  0.1946266500000000,  0.3179844000000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.3653968700000000,  0.1946266500000000,  0.1820156000000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.5886267200000000,  0.7012796900000000,  0.0505001700000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.1511547100000000,  0.8179352600000001,  0.8190590400000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.9113732800000000,  0.2012796900000000,  0.4494998300000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.9113732800000000,  0.7987203100000000,  0.9494998300000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.0886267200000000,  0.7987203100000000,  0.5505001700000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.8839727200000000,  0.4437451800000000,  0.3192420000000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.1160272800000000,  0.4437451800000000,  0.1807580000000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.1160272800000000,  0.5562548200000000,  0.6807580000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.8839727200000000,  0.5562548200000000,  0.8192420000000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.8111147399999999,  0.4248899200000000,  0.0503931300000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.1888852600000000,  0.4248899200000000,  0.4496068700000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.1888852600000000,  0.5751100800000000,  0.9496068700000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.8111147399999999,  0.5751100800000000,  0.5503931300000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.6008964500000000,  0.4317217400000000,  0.1819711100000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.3991035500000000,  0.4317217400000000,  0.3180288900000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.3991035500000000,  0.5682782600000000,  0.8180288900000000 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.6008964500000000,  0.5682782600000000,  0.6819711100000000 ]
  mass: 78.960000
- symbol: Se # 89
  coordinates: [  0.8488452900000000,  0.8179352600000001,  0.6809409600000000 ]
  mass: 78.960000
- symbol: Se # 90
  coordinates: [  0.8488452900000000,  0.1820647400000000,  0.1809409600000000 ]
  mass: 78.960000
- symbol: Se # 91
  coordinates: [  0.1511547100000000,  0.1820647400000000,  0.3190590400000000 ]
  mass: 78.960000
- symbol: Se # 92
  coordinates: [  0.8653968700000000,  0.3053733500000000,  0.6820156000000001 ]
  mass: 78.960000
- symbol: Se # 93
  coordinates: [  0.1346031300000000,  0.3053733500000000,  0.8179843999999999 ]
  mass: 78.960000
- symbol: Se # 94
  coordinates: [  0.1346031300000000,  0.6946266500000000,  0.3179844000000000 ]
  mass: 78.960000
- symbol: Se # 95
  coordinates: [  0.8653968700000000,  0.6946266500000000,  0.1820156000000000 ]
  mass: 78.960000
- symbol: Se # 96
  coordinates: [  0.0886267200000000,  0.2012796900000000,  0.0505001700000000 ]
  mass: 78.960000
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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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