Materials id 24240 / K3B12H12I / R-3m (166)

Phonon band structure

../../_images/mp-24240-band.png

Phonon DOS

../../_images/mp-24240-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24240-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0736670499999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0368335300000000,     8.7240515799999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.0702426000000003 ] # c
points:
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  mass: 1.007940
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  coordinates: [  0.1703154500000000,  0.8296845500000000,  0.6160133500000000 ]
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- symbol: H  # 4
  coordinates: [  0.8296845500000000,  0.1703154500000000,  0.3839866500000000 ]
  mass: 1.007940
- symbol: H  # 5
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- symbol: H  # 6
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- symbol: H  # 7
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- symbol: H  # 9
  coordinates: [  0.2012368900000000,  0.1006184300000000,  0.2078096200000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.8993815700000000,  0.7987631100000000,  0.2078096200000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.3406308900000000,  0.1703154500000000,  0.3839866500000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8296845500000000,  0.6593691100000000,  0.3839866500000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.3260357700000000,  0.1630178900000000,  0.9493466800000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8369821100000000,  0.6739642300000001,  0.9493466800000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8369821100000000,  0.1630178900000000,  0.9493466800000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4963512200000000,  0.5036487800000000,  0.7173199800000000 ]
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- symbol: H  # 17
  coordinates: [  0.4654297800000000,  0.2327149000000000,  0.1255237100000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7672851000000001,  0.5345702200000000,  0.1255237100000000 ]
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- symbol: H  # 19
  coordinates: [  0.7672851000000001,  0.2327149000000000,  0.1255237100000000 ]
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- symbol: H  # 20
  coordinates: [  0.5660482400000000,  0.4339517600000000,  0.5411429500000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.8679035600000000,  0.4339517600000000,  0.5411429500000000 ]
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- symbol: H  # 22
  coordinates: [  0.5660482400000000,  0.1320964400000000,  0.5411429500000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.0072975600000000,  0.5036487800000000,  0.7173199800000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.4963512200000000,  0.9927024400000000,  0.7173199800000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.9927024400000000,  0.4963512200000000,  0.2826800200000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.5036487800000000,  0.0072975600000000,  0.2826800200000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.5036487800000000,  0.4963512200000000,  0.2826800200000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.1630178900000000,  0.8369821100000000,  0.0506533200000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.1320964400000000,  0.5660482400000000,  0.4588570500000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.4339517600000000,  0.8679035600000000,  0.4588570500000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.4339517600000000,  0.5660482400000000,  0.4588570500000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.2327149000000000,  0.7672851000000001,  0.8744762900000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.5345702200000000,  0.7672851000000001,  0.8744762900000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.2327149000000000,  0.4654297800000000,  0.8744762900000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.6739642300000001,  0.8369821100000000,  0.0506533200000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.1630178900000000,  0.3260357700000000,  0.0506533200000000 ]
  mass: 1.007940
- symbol: B  # 37
  coordinates: [  0.7615807300000000,  0.2384192700000000,  0.3620865500000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.2384192700000000,  0.7615807300000000,  0.6379134500000000 ]
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- symbol: B  # 39
  coordinates: [  0.2384192700000000,  0.4768385300000000,  0.6379134500000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5231614700000000,  0.7615807300000000,  0.6379134500000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1170882600000000,  0.0585441200000000,  0.1211320300000000 ]
  mass: 10.811000
- symbol: B  # 42
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- symbol: B  # 43
  coordinates: [  0.9414558800000000,  0.0585441200000000,  0.1211320300000000 ]
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- symbol: B  # 45
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- symbol: B  # 46
  coordinates: [  0.0585441200000000,  0.1170882600000000,  0.8788679700000001 ]
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- symbol: B  # 47
  coordinates: [  0.4768385300000000,  0.2384192700000000,  0.3620865500000000 ]
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- symbol: B  # 48
  coordinates: [  0.7615807300000000,  0.5231614700000000,  0.3620865500000000 ]
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- symbol: B  # 49
  coordinates: [  0.4282474000000000,  0.5717526000000001,  0.6954198800000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.9050859300000000,  0.0949140700000000,  0.9712467900000000 ]
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- symbol: B  # 51
  coordinates: [  0.9050859300000000,  0.8101718600000000,  0.9712467900000000 ]
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- symbol: B  # 52
  coordinates: [  0.1898281400000000,  0.0949140700000000,  0.9712467900000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.7837549300000000,  0.3918774500000000,  0.4544653600000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.6081225500000000,  0.2162450700000000,  0.4544653600000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.6081225500000000,  0.3918774500000000,  0.4544653600000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.7252107900000000,  0.2747892100000000,  0.2122013100000000 ]
  mass: 10.811000
- symbol: B  # 57
  coordinates: [  0.5495784100000000,  0.2747892100000000,  0.2122013100000000 ]
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- symbol: B  # 58
  coordinates: [  0.7252107900000000,  0.4504215900000000,  0.2122013100000000 ]
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- symbol: B  # 59
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- symbol: B  # 60
  coordinates: [  0.4282474000000000,  0.8564948100000001,  0.6954198800000000 ]
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- symbol: B  # 70
  coordinates: [  0.3918774500000000,  0.7837549300000000,  0.5455346400000000 ]
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- symbol: B  # 71
  coordinates: [  0.8101718600000000,  0.9050859300000000,  0.0287532100000000 ]
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- symbol: B  # 72
  coordinates: [  0.0949140700000000,  0.1898281400000000,  0.0287532100000000 ]
  mass: 10.811000
- symbol: K  # 73
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  mass: 39.098300
- symbol: K  # 74
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- symbol: K  # 75
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  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: K  # 77
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
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- symbol: K  # 78
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
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- symbol: K  # 79
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
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- symbol: K  # 80
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: K  # 81
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: I  # 82
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 126.904470
- symbol: I  # 83
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 126.904470
- symbol: I  # 84
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 126.904470
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

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