Materials id 9071 / Na8TiAs4 / Fd-3m (227)

Phonon band structure

../../_images/mp-9071-band.png

Phonon DOS

../../_images/mp-9071-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9071-tprops.png

POSCAR.yaml

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

lattice:
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- [     0.0000000000000000,    13.6430411700000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.6430411700000001 ] # c
points:
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- symbol: Na # 4
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- symbol: Na # 5
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- symbol: Na # 6
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- symbol: Na # 7
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- symbol: Na # 10
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- symbol: Na # 11
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- symbol: Na # 12
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- symbol: Na # 13
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- symbol: Na # 14
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- symbol: Na # 15
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- symbol: Na # 16
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- symbol: Na # 17
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- symbol: Na # 18
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- symbol: Na # 19
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- symbol: Na # 20
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- symbol: Na # 21
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- symbol: Na # 22
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- symbol: Na # 23
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- symbol: Na # 24
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- symbol: Na # 25
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- symbol: Na # 26
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- symbol: Na # 27
  coordinates: [  0.7806522600000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9693477400000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0306522600000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.7500000000000000,  0.9693477400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.2500000000000000,  0.5306522600000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.0306522600000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.2193477400000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.4693477400000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2806522600000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.0000000000000000,  0.7193477400000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.5000000000000000,  0.2806522600000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2193477400000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.2806522600000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9693477400000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0306522600000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.2500000000000000,  0.4693477400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.7500000000000000,  0.0306522600000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.5306522600000000,  0.2500000000000000,  0.7500000000000000 ]
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- symbol: Na # 49
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 52
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  mass: 22.989769
- symbol: Na # 53
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  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.4693477400000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7806522600000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.0000000000000000,  0.2193477400000000,  0.0000000000000000 ]
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- symbol: Na # 57
  coordinates: [  0.5000000000000000,  0.7806522600000000,  0.5000000000000000 ]
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- symbol: Na # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7193477400000000 ]
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- symbol: Na # 59
  coordinates: [  0.2806522600000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 60
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  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5306522600000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.2500000000000000,  0.9693477400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.7500000000000000,  0.5306522600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 64
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  mass: 22.989769
- symbol: Ti # 65
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 66
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 67
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 68
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 69
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- symbol: Ti # 70
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  mass: 47.867000
- symbol: Ti # 71
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  mass: 47.867000
- symbol: Ti # 72
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: As # 73
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- symbol: As # 75
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- symbol: As # 78
  coordinates: [  0.1049701300000000,  0.1049701300000000,  0.3950298700000000 ]
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- symbol: As # 79
  coordinates: [  0.6049701300000000,  0.3950298700000000,  0.6049701300000000 ]
  mass: 74.921600
- symbol: As # 80
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  mass: 74.921600
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104

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