Materials id 6008 / Ca3Al2(SiO4)3 / bdt

Phonon band structure

../../_images/mp-6008-band.png

Phonon DOS

../../_images/mp-6008-dos.png

Thermal properties at constant volume

../../_images/mp-6008-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,    11.8406899299999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.8406899299999999 ] # c
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- symbol: Al # 97
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- symbol: Al # 98
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  mass: 26.981539
- symbol: Si # 113
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- symbol: Si # 114
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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
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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.

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