Materials id 17864 / BaNa(B3O5)3 / R3c (161)

Phonon band structure

../../_images/mp-17864-band.png

Phonon DOS

../../_images/mp-17864-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17864-tprops.png

POSCAR.yaml

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

lattice:
- [    11.1252670100000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.5626335100000004,     9.6347638599999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.5834368199999993 ] # c
points:
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  mass: 137.327000
- symbol: Ba # 156
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6694965500000000 ]
  mass: 137.327000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
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- 19
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- 21
- 22
- 23
- 24
- 25
- 26
- 27
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- 67
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- 69
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- 71
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- 79
- 80
- 81
- 82
- 83
- 84
- 85
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- 88
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- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
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- 109
- 110
- 111
- 112
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- 154
- 155
- 156

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

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