Materials id 24079 / Mg2PHO5 / P2_1/c (14)

Phonon band structure

../../_images/mp-24079-band.png

Phonon DOS

../../_images/mp-24079-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24079-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6728903800000001,     0.0000000000000000,    -0.0158309500000000 ] # a
- [     0.0000000000000000,    12.8878708700000004,     0.0000000000000000 ] # b
- [    -3.8365901000000000,     0.0000000000000000,    11.4799023299999998 ] # c
points:
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- symbol: Mg # 97
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- symbol: Mg # 98
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poscar_order:
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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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