Materials id 579637 / K2In2Sb3 / P2_1/c (14)

Phonon band structure

../../_images/mp-579637-band.png

Phonon DOS

../../_images/mp-579637-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-579637-tprops.png

POSCAR.yaml

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

lattice:
- [    15.3365917399999994,     0.0000000000000000,     0.0032678900000000 ] # a
- [     0.0000000000000000,     7.5217279000000001,     0.0000000000000000 ] # b
- [    -0.1157941900000000,     0.0000000000000000,    16.7601085199999993 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5771094100000000,  0.5359669600000000,  0.3866714000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0588866500000000,  0.9458411600000000,  0.6021652900000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.3572557000000000,  0.5328101400000000,  0.0088976000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.1549588300000000,  0.0510933700000000,  0.0241693600000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.6427443000000000,  0.0328101400000000,  0.4911024000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.9411133500000000,  0.4458411600000000,  0.8978347100000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.4228905900000000,  0.0359669600000000,  0.1133286000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.6427443000000000,  0.4671898600000000,  0.9911024000000001 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.5771094100000000,  0.9640330400000000,  0.8866714000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0588866500000000,  0.5541588400000000,  0.1021652900000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.4228905900000000,  0.4640330400000000,  0.6133286000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.1549588300000000,  0.4489066300000000,  0.5241693600000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.3572557000000000,  0.9671898600000000,  0.5088975999999999 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.9411133500000000,  0.0541588400000000,  0.3978347100000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.8450411700000000,  0.9489066300000000,  0.9758306400000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.8450411700000000,  0.5510933700000000,  0.4758306400000000 ]
  mass: 39.098300
- symbol: In # 17
  coordinates: [  0.9075363100000000,  0.7340969600000000,  0.2422017200000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.0924636900000000,  0.2340969600000000,  0.2577982800000000 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.9075363100000000,  0.7659030400000000,  0.7422017200000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.8169263900000000,  0.2190779300000000,  0.1619098500000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.5929890100000000,  0.2151839300000000,  0.2283732400000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.4070109900000000,  0.7848160700000000,  0.7716267600000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.0924636900000000,  0.2659030400000000,  0.7577982800000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.8169263900000000,  0.2809220700000000,  0.6619098500000000 ]
  mass: 114.818000
- symbol: In # 25
  coordinates: [  0.5929890100000000,  0.2848160700000000,  0.7283732400000000 ]
  mass: 114.818000
- symbol: In # 26
  coordinates: [  0.4070109900000000,  0.7151839300000000,  0.2716267600000000 ]
  mass: 114.818000
- symbol: In # 27
  coordinates: [  0.1830736100000000,  0.7809220700000000,  0.8380901500000000 ]
  mass: 114.818000
- symbol: In # 28
  coordinates: [  0.3182951600000000,  0.2621837200000000,  0.8278530700000000 ]
  mass: 114.818000
- symbol: In # 29
  coordinates: [  0.3182951600000000,  0.2378162800000000,  0.3278530700000000 ]
  mass: 114.818000
- symbol: In # 30
  coordinates: [  0.6817048400000000,  0.7621837200000000,  0.6721469300000000 ]
  mass: 114.818000
- symbol: In # 31
  coordinates: [  0.1830736100000000,  0.7190779300000000,  0.3380901500000000 ]
  mass: 114.818000
- symbol: In # 32
  coordinates: [  0.6817048400000000,  0.7378162800000000,  0.1721469300000000 ]
  mass: 114.818000
- symbol: Sb # 33
  coordinates: [  0.2508262600000000,  0.1619958700000000,  0.6734172800000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.5230930400000000,  0.5375584300000000,  0.1666424400000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.4769069600000000,  0.4624415700000000,  0.8333575600000001 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.7511426300000000,  0.2804863200000000,  0.8203828100000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.5230930400000000,  0.9624415700000000,  0.6666424399999999 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.7491737400000000,  0.6619958700000000,  0.8265827200000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.0211494700000000,  0.9716577199999999,  0.8434151100000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.9788505300000000,  0.4716577200000000,  0.6565848900000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.6612433800000000,  0.0579242600000000,  0.0865986800000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.2488573700000000,  0.7804863200000000,  0.6796171900000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.3387566200000000,  0.9420757400000001,  0.9134013200000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.8334178100000000,  0.5678264900000000,  0.1026835100000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.1665821900000000,  0.0678264900000000,  0.3973164900000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.7491737400000000,  0.8380041300000000,  0.3265827200000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.2488573700000000,  0.7195136800000000,  0.1796171900000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.6612433800000000,  0.4420757400000000,  0.5865986800000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.7511426300000000,  0.2195136800000000,  0.3203828100000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.4769069600000000,  0.0375584300000000,  0.3333575600000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.3387566200000000,  0.5579242599999999,  0.4134013200000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.0211494700000000,  0.5283422800000001,  0.3434151100000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.8334178100000000,  0.9321735100000000,  0.6026835100000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.9788505300000000,  0.0283422800000000,  0.1565848900000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.2508262600000000,  0.3380041300000000,  0.1734172800000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.1665821900000000,  0.4321735100000000,  0.8973164900000000 ]
  mass: 121.760000
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.

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