Materials id 569203 / Tl3Bi2I9 / P2_1/c (14)

Phonon band structure

../../_images/mp-569203-band.png

Phonon DOS

../../_images/mp-569203-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569203-tprops.png

POSCAR.yaml

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

lattice:
- [    14.2006476799999994,     0.0000000000000000,     0.2011825200000000 ] # a
- [     0.0000000000000000,     7.6109627499999997,     0.0000000000000000 ] # b
- [   -12.8139669000000005,     0.0000000000000000,    20.5075126599999997 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.9868980600000000,  0.9555833200000000,  0.6125561100000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.6709705000000000,  0.0521992300000000,  0.7095905000000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.9868980600000000,  0.5444166800000000,  0.1125561100000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.3435659600000000,  0.4586394100000000,  0.5440570400000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.3435659600000000,  0.0413605900000000,  0.0440570400000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.6564340400000001,  0.9586394100000000,  0.9559429600000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.0131019400000000,  0.0444166800000000,  0.3874438900000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.3290295000000000,  0.5521992300000000,  0.7904095000000000 ]
  mass: 204.383300
- symbol: Tl # 9
  coordinates: [  0.6564340400000001,  0.5413605900000000,  0.4559429600000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.6709705000000000,  0.4478007700000000,  0.2095905000000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.3290295000000000,  0.9478007700000000,  0.2904095000000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.0131019400000000,  0.4555833200000000,  0.8874438900000000 ]
  mass: 204.383300
- symbol: Bi # 13
  coordinates: [  0.1715264500000000,  0.0056776300000000,  0.8410445400000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.3284942900000000,  0.5172830400000000,  0.1585777100000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.1715264500000000,  0.4943223700000000,  0.3410445400000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.8284735500000000,  0.9943223700000000,  0.1589554600000000 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.6715057100000000,  0.4827169600000000,  0.8414222900000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.3284942900000000,  0.9827169600000000,  0.6585777100000000 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.6715057100000000,  0.0172830400000000,  0.3414222900000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.8284735500000000,  0.5056776300000000,  0.6589554600000000 ]
  mass: 208.980400
- symbol: I  # 21
  coordinates: [  0.5259462800000000,  0.8391840500000000,  0.7925687800000000 ]
  mass: 126.904470
- symbol: I  # 22
  coordinates: [  0.9080595700000000,  0.3914832200000000,  0.5724627400000000 ]
  mass: 126.904470
- symbol: I  # 23
  coordinates: [  0.3882328900000000,  0.6713207100000000,  0.4209421700000000 ]
  mass: 126.904470
- symbol: I  # 24
  coordinates: [  0.1447970900000000,  0.3242226400000000,  0.0478616500000000 ]
  mass: 126.904470
- symbol: I  # 25
  coordinates: [  0.8552029100000000,  0.6757773600000000,  0.9521383500000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.1951321500000000,  0.8397665700000000,  0.1243137600000000 ]
  mass: 126.904470
- symbol: I  # 27
  coordinates: [  0.7754931600000000,  0.8578495400000000,  0.2629767300000000 ]
  mass: 126.904470
- symbol: I  # 28
  coordinates: [  0.2245068400000000,  0.3578495400000000,  0.2370232700000000 ]
  mass: 126.904470
- symbol: I  # 29
  coordinates: [  0.0665722900000000,  0.8318009400000000,  0.2516086200000000 ]
  mass: 126.904470
- symbol: I  # 30
  coordinates: [  0.7315126400000000,  0.8375427700000000,  0.5869592200000000 ]
  mass: 126.904470
- symbol: I  # 31
  coordinates: [  0.9334277100000000,  0.1681990600000000,  0.7483913800000001 ]
  mass: 126.904470
- symbol: I  # 32
  coordinates: [  0.2684873600000000,  0.1624572300000000,  0.4130407800000000 ]
  mass: 126.904470
- symbol: I  # 33
  coordinates: [  0.8048678500000001,  0.1602334300000000,  0.8756862399999999 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.8048678500000001,  0.3397665700000000,  0.3756862400000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.0919404300000000,  0.8914832200000000,  0.9275372600000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.5664376500000000,  0.1145251700000000,  0.4153647400000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.0919404300000000,  0.6085167800000000,  0.4275372600000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.6117671099999999,  0.1713207100000000,  0.0790578300000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.7315126400000000,  0.6624572300000000,  0.0869592200000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.9334277100000000,  0.3318009400000000,  0.2483913800000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.4335623500000000,  0.8854748300000000,  0.5846352600000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.5259462800000000,  0.6608159500000000,  0.2925687800000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.7754931600000000,  0.6421504600000000,  0.7629767300000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.1447970900000000,  0.1757773600000000,  0.5478616500000000 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.1951321500000000,  0.6602334300000000,  0.6243137600000001 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.6117671099999999,  0.3286792900000000,  0.5790578300000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.2684873600000000,  0.3375427700000000,  0.9130407800000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.8552029100000000,  0.8242226400000000,  0.4521383500000000 ]
  mass: 126.904470
- symbol: I  # 49
  coordinates: [  0.5664376500000000,  0.3854748300000000,  0.9153647400000000 ]
  mass: 126.904470
- symbol: I  # 50
  coordinates: [  0.4740537200000000,  0.1608159500000000,  0.2074312200000000 ]
  mass: 126.904470
- symbol: I  # 51
  coordinates: [  0.9080595700000000,  0.1085167800000000,  0.0724627400000000 ]
  mass: 126.904470
- symbol: I  # 52
  coordinates: [  0.0665722900000000,  0.6681990600000000,  0.7516086199999999 ]
  mass: 126.904470
- symbol: I  # 53
  coordinates: [  0.4335623500000000,  0.6145251700000000,  0.0846352600000000 ]
  mass: 126.904470
- symbol: I  # 54
  coordinates: [  0.4740537200000000,  0.3391840500000000,  0.7074312200000000 ]
  mass: 126.904470
- symbol: I  # 55
  coordinates: [  0.2245068400000000,  0.1421504600000000,  0.7370232700000000 ]
  mass: 126.904470
- symbol: I  # 56
  coordinates: [  0.3882328900000000,  0.8286792900000000,  0.9209421700000000 ]
  mass: 126.904470
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
- 53
- 54
- 55
- 56

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