Materials id 553948 / Tl4Hg3Sb2(As2S5)4 / Aea2 (41)

Phonon band structure

../../_images/mp-553948-band.png

Phonon DOS

../../_images/mp-553948-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553948-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,    23.1116827499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.2879366700000006 ] # c
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- symbol: Hg # 17
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- symbol: Hg # 18
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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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