Materials id 3502 / Zn2Te3O8 / bdt

Phonon band structure

../../_images/mp-3502-band.png

Phonon DOS

../../_images/mp-3502-dos.png

Thermal properties at constant volume

../../_images/mp-3502-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5724796300000001,     0.0000000000000000,     0.0447120300000000 ] # a
- [     0.0000000000000000,     5.2083385499999997,     0.0000000000000000 ] # b
- [    -1.9395753099999999,     0.0000000000000000,    11.5087389600000005 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2333290600000000,  0.5170780500000000,  0.4642872700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2666709400000000,  0.0170780500000000,  0.0357127300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2666709400000000,  0.9829219500000000,  0.5357127300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2333290600000000,  0.4829219500000000,  0.9642872700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3062606200000000,  0.8814476300000000,  0.3115433300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1937393800000000,  0.3814476300000000,  0.1884566700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1937393800000000,  0.6185523700000000,  0.6884566700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3062606200000000,  0.1185523700000000,  0.8115433300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3867742100000000,  0.3837248800000000,  0.3618672400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1132257900000000,  0.8837248800000000,  0.1381327600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4177730000000000,  0.4240838600000000,  0.6417059300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0822270000000000,  0.9240838600000000,  0.8582940700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0822270000000000,  0.0759161400000000,  0.3582940700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4177730000000000,  0.5759161400000000,  0.1417059300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3867742100000000,  0.6162751200000000,  0.8618672400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1132257900000000,  0.1162751200000000,  0.6381327600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7333290600000000,  0.0170780500000000,  0.4642872700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7666709400000000,  0.5170780500000000,  0.0357127300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7666709400000000,  0.4829219500000000,  0.5357127300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7333290600000000,  0.9829219500000000,  0.9642872700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8062606200000000,  0.3814476300000000,  0.3115433300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6937393800000000,  0.8814476300000000,  0.1884566700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6937393800000000,  0.1185523700000000,  0.6884566700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8062606200000000,  0.6185523700000000,  0.8115433300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8867742100000000,  0.8837248800000000,  0.3618672400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6132257900000000,  0.3837248800000000,  0.1381327600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9177729999999999,  0.9240838600000000,  0.6417059300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5822270000000001,  0.4240838600000000,  0.8582940700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5822270000000001,  0.5759161400000000,  0.3582940700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9177729999999999,  0.0759161400000000,  0.1417059300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8867742100000000,  0.1162751200000000,  0.8618672400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6132257900000000,  0.6162751200000000,  0.6381327600000000 ]
  mass: 15.999400
- symbol: Zn # 33
  coordinates: [  0.2705265700000000,  0.2894240100000000,  0.6555590700000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.2294734300000000,  0.7894240100000000,  0.8444409300000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.2294734300000000,  0.2105759900000000,  0.3444409300000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.2705265700000000,  0.7105759900000000,  0.1555590700000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.7705265700000000,  0.7894240100000000,  0.6555590700000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.7294734300000000,  0.2894240100000000,  0.8444409300000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.7294734300000000,  0.7105759900000000,  0.3444409300000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.7705265700000000,  0.2105759900000000,  0.1555590700000000 ]
  mass: 65.409000
- symbol: Te # 41
  coordinates: [  0.0000000000000000,  0.8508924400000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 42
  coordinates: [  0.0000000000000000,  0.1491075600000000,  0.7500000000000000 ]
  mass: 127.600000
- symbol: Te # 43
  coordinates: [  0.3654899100000000,  0.2998071500000000,  0.9493656800000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.1345100900000000,  0.7998071500000000,  0.5506343200000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.1345100900000000,  0.2001928500000000,  0.0506343200000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.3654899100000000,  0.7001928500000000,  0.4493656800000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.5000000000000000,  0.3508924400000000,  0.2500000000000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.5000000000000000,  0.6491075600000000,  0.7500000000000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.8654899100000000,  0.7998071500000000,  0.9493656800000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.6345100900000000,  0.2998071500000000,  0.5506343200000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.6345100900000000,  0.7001928500000000,  0.0506343200000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.8654899100000000,  0.2001928500000000,  0.4493656800000000 ]
  mass: 127.600000
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
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52

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

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license