Materials id 531793 / MgAl2O4 / R3m (160)

Phonon band structure

../../_images/mp-531793-band.png

Phonon DOS

../../_images/mp-531793-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-531793-tprops.png

POSCAR.yaml

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

lattice:
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- [    -2.8586316200000002,     4.9512952099999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    56.2884110199999981 ] # c
points:
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- symbol: O  # 165
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- symbol: O  # 166
  coordinates: [  0.8299875500000000,  0.1700124500000000,  0.8561580500000000 ]
  mass: 15.999400
- symbol: O  # 167
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8917039600000000 ]
  mass: 15.999400
- symbol: O  # 168
  coordinates: [  0.3400248900000000,  0.1700124500000000,  0.8561580500000000 ]
  mass: 15.999400
poscar_order:
- 1
- 2
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- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
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- 15
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- 21
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- 77
- 78
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- 80
- 81
- 82
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- 167
- 168

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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