Materials id 3582 / Mg(BC)2 / bdt

Phonon band structure

../../_images/mp-3582-band.png

Phonon DOS

../../_images/mp-3582-dos.png

Thermal properties at constant volume

../../_images/mp-3582-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8896394700000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.4372269400000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.3888610899999998 ] # c
points:
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  mass: 10.811000
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- symbol: B  # 4
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- symbol: B  # 5
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- symbol: B  # 6
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- symbol: B  # 9
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- symbol: B  # 10
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- symbol: B  # 11
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- symbol: B  # 12
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- symbol: B  # 13
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- symbol: B  # 17
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- symbol: B  # 18
  coordinates: [  0.3722903000000000,  0.1589882900000000,  0.7548546200000000 ]
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- symbol: B  # 22
  coordinates: [  0.3722903000000000,  0.6589882900000000,  0.7451453800000000 ]
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- symbol: B  # 23
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  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.6277097000000000,  0.1589882900000000,  0.7548546200000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.2500000000000000,  0.9055555199999999,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.2500000000000000,  0.0944444800000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.7500000000000000,  0.0944444800000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.7500000000000000,  0.9055555199999999,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.5000000000000000,  0.9114549400000000,  0.7234103000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.5000000000000000,  0.5885450600000000,  0.2234103000000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.5000000000000000,  0.4114549400000000,  0.7765897000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5000000000000000,  0.0885450600000000,  0.2765897000000000 ]
  mass: 10.811000
- symbol: C  # 33
  coordinates: [  0.1245316500000000,  0.8251259100000000,  0.7761766900000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.8754683500000000,  0.6748740900000000,  0.2761766900000000 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.8754683500000000,  0.3251259100000000,  0.7238233100000000 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.1245316500000000,  0.1748740900000000,  0.2238233100000000 ]
  mass: 12.010700
- symbol: C  # 37
  coordinates: [  0.8754683500000000,  0.8251259100000000,  0.7761766900000000 ]
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- symbol: C  # 38
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  mass: 12.010700
- symbol: C  # 39
  coordinates: [  0.1245316500000000,  0.3251259100000000,  0.7238233100000000 ]
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- symbol: C  # 40
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- symbol: C  # 41
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- symbol: C  # 42
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  coordinates: [  0.3754683500000000,  0.1748740900000000,  0.2761766900000000 ]
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- symbol: C  # 51
  coordinates: [  0.3754683500000000,  0.8251259100000000,  0.7238233100000000 ]
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- symbol: C  # 52
  coordinates: [  0.6245316500000000,  0.6748740900000000,  0.2238233100000000 ]
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- symbol: C  # 53
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  coordinates: [  0.6245316500000000,  0.8251259100000000,  0.7238233100000000 ]
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  coordinates: [  0.6245316500000000,  0.1748740900000000,  0.2761766900000000 ]
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  coordinates: [  0.2500000000000000,  0.0730421400000000,  0.7500000000000000 ]
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  coordinates: [  0.2500000000000000,  0.9269578600000000,  0.2500000000000000 ]
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  coordinates: [  0.7500000000000000,  0.9269578600000000,  0.2500000000000000 ]
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- symbol: C  # 60
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  coordinates: [  0.5000000000000000,  0.5792218500000000,  0.7701235700000000 ]
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- symbol: C  # 62
  coordinates: [  0.5000000000000000,  0.9207781500000000,  0.2701235700000000 ]
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- symbol: C  # 64
  coordinates: [  0.5000000000000000,  0.4207781500000000,  0.2298764300000000 ]
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- symbol: Mg # 65
  coordinates: [  0.0000000000000000,  0.2792998100000000,  0.9893242300000000 ]
  mass: 24.305000
- symbol: Mg # 66
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- symbol: Mg # 67
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- symbol: Mg # 68
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- symbol: Mg # 69
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- symbol: Mg # 70
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- symbol: Mg # 71
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- symbol: Mg # 72
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- symbol: Mg # 73
  coordinates: [  0.5000000000000000,  0.7792998100000000,  0.9893242300000000 ]
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- symbol: Mg # 74
  coordinates: [  0.5000000000000000,  0.7207001900000000,  0.4893242300000000 ]
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- symbol: Mg # 75
  coordinates: [  0.5000000000000000,  0.2792998100000000,  0.5106757700000000 ]
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- symbol: Mg # 76
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- symbol: Mg # 77
  coordinates: [  0.6517933600000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: Mg # 78
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- symbol: Mg # 79
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- symbol: Mg # 80
  coordinates: [  0.1517933600000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
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

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