Materials id 15483 / Zn3(AsO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-15483-band.png

Phonon DOS

../../_images/mp-15483-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15483-tprops.png

POSCAR.yaml

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

lattice:
- [     6.6255449200000003,     0.0000000000000000,    -0.0024526500000000 ] # a
- [     0.0000000000000000,     8.8482404300000006,     0.0000000000000000 ] # b
- [    -0.7075851700000000,     0.0000000000000000,    10.9241489299999994 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8735084100000000,  0.4533558600000000,  0.8017887800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1264915900000000,  0.9533558600000001,  0.6982112200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1264915900000000,  0.5466441399999999,  0.1982112200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8735084100000000,  0.0466441400000000,  0.3017887800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4775227200000000,  0.5538227100000001,  0.8594442000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5224772800000000,  0.0538227100000000,  0.6405558000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5224772800000000,  0.4461772900000000,  0.1405558000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4775227200000000,  0.9461772899999999,  0.3594442000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6739437000000000,  0.5034259800000001,  0.5765281500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3260563000000000,  0.0034259800000000,  0.9234718500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3260563000000000,  0.4965740200000000,  0.4234718500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6739437000000000,  0.9965740199999999,  0.0765281500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3362305900000000,  0.3334325400000000,  0.7159446800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6637694100000000,  0.8334325400000000,  0.7840553200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6637694100000000,  0.6665674600000000,  0.2840553200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3362305900000000,  0.1665674600000000,  0.2159446800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0783711100000000,  0.5660890100000000,  0.6180587600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9216288900000000,  0.0660890100000000,  0.8819412400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9216288900000000,  0.4339109900000000,  0.3819412400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0783711100000000,  0.9339109900000000,  0.1180587600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6086043600000000,  0.2504934200000000,  0.4077859800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3913956400000000,  0.7504934200000000,  0.0922140200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3913956400000000,  0.7495065800000000,  0.5922140200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6086043600000000,  0.2495065800000000,  0.9077859800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9491674000000000,  0.2409675200000000,  0.1078637900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0508326000000000,  0.7409675200000000,  0.3921362100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0508326000000000,  0.7590324800000000,  0.8921362100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9491674000000000,  0.2590324800000000,  0.6078637900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2167673000000000,  0.1583413000000000,  0.4536985700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7832327000000000,  0.6583413000000000,  0.0463014300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7832327000000000,  0.8416587000000000,  0.5463014300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2167673000000000,  0.3416587000000000,  0.9536985700000000 ]
  mass: 15.999400
- symbol: Zn # 33
  coordinates: [  0.2451028900000000,  0.1458555100000000,  0.6354853000000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.7548971100000000,  0.6458555100000000,  0.8645147000000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.7548971100000000,  0.8541444900000000,  0.3645147000000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.2451028900000000,  0.3541444900000000,  0.1354853000000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.6181271100000000,  0.0216622800000000,  0.8844064300000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.3818728900000000,  0.5216622800000000,  0.6155935700000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.3818728900000000,  0.9783377200000000,  0.1155935700000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.6181271100000000,  0.4783377200000000,  0.3844064300000000 ]
  mass: 65.409000
- symbol: Zn # 41
  coordinates: [  0.9184452200000000,  0.2850908000000000,  0.9225044800000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.0815547800000000,  0.7850908000000000,  0.5774955200000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.0815547800000000,  0.7149092000000000,  0.0774955200000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.9184452200000000,  0.2149092000000000,  0.4225044800000000 ]
  mass: 65.409000
- symbol: As # 45
  coordinates: [  0.4174714300000000,  0.1294345500000000,  0.3655946200000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.5825285700000000,  0.6294345500000000,  0.1344053800000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.5825285700000000,  0.8705654500000000,  0.6344053800000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.4174714300000000,  0.3705654500000000,  0.8655946200000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.8940115199999999,  0.0608953600000000,  0.1468583800000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.1059884800000000,  0.5608953600000000,  0.3531416200000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.1059884800000000,  0.9391046400000000,  0.8531416200000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.8940115199999999,  0.4391046400000000,  0.6468583800000000 ]
  mass: 74.921600
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