Materials id 569413 / K2Sr(NbCl3)6 / R-3 (148)

Phonon band structure

../../_images/mp-569413-band.png

Phonon DOS

../../_images/mp-569413-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569413-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3293093099999993,    -0.0000000400000000,     0.0000000000000000 ] # a
- [    -4.6646546300000002,     8.0794188800000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.8952478500000005 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8887400700000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7779266000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2220734000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1112599300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5554067300000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4445932700000000 ]
  mass: 39.098300
- symbol: Sr # 7
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Nb # 10
  coordinates: [  0.1932666700000000,  0.0292381000000000,  0.9542140099999999 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.1400666700000000,  0.6374285700000000,  0.7124526600000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.8359714300000000,  0.8067333300000000,  0.9542140099999999 ]
  mass: 92.906380
- symbol: Nb # 13
  coordinates: [  0.4973619100000000,  0.8599333300000001,  0.7124526600000000 ]
  mass: 92.906380
- symbol: Nb # 14
  coordinates: [  0.9707619000000000,  0.1640285700000000,  0.9542140099999999 ]
  mass: 92.906380
- symbol: Nb # 15
  coordinates: [  0.3625714300000000,  0.5026380900000000,  0.7124526600000000 ]
  mass: 92.906380
- symbol: Nb # 16
  coordinates: [  0.8599333300000001,  0.3625714300000000,  0.2875473400000000 ]
  mass: 92.906380
- symbol: Nb # 17
  coordinates: [  0.8067333300000000,  0.9707619000000000,  0.0457859900000000 ]
  mass: 92.906380
- symbol: Nb # 18
  coordinates: [  0.5026380900000000,  0.1400666700000000,  0.2875473400000000 ]
  mass: 92.906380
- symbol: Nb # 19
  coordinates: [  0.1640285700000000,  0.1932666700000000,  0.0457859900000000 ]
  mass: 92.906380
- symbol: Nb # 20
  coordinates: [  0.6374285700000000,  0.4973619100000000,  0.2875473400000000 ]
  mass: 92.906380
- symbol: Nb # 21
  coordinates: [  0.0292381000000000,  0.8359714300000000,  0.0457859900000000 ]
  mass: 92.906380
- symbol: Nb # 22
  coordinates: [  0.5266000000000000,  0.6959047600000000,  0.6208806800000000 ]
  mass: 92.906380
- symbol: Nb # 23
  coordinates: [  0.4734000000000000,  0.3040952400000000,  0.3791193200000000 ]
  mass: 92.906380
- symbol: Nb # 24
  coordinates: [  0.1693047600000000,  0.4734000000000000,  0.6208806800000000 ]
  mass: 92.906380
- symbol: Nb # 25
  coordinates: [  0.8306952399999999,  0.5266000000000000,  0.3791193200000000 ]
  mass: 92.906380
- symbol: Nb # 26
  coordinates: [  0.3040952400000000,  0.8306952399999999,  0.6208806800000000 ]
  mass: 92.906380
- symbol: Nb # 27
  coordinates: [  0.6959047600000000,  0.1693047600000000,  0.3791193200000000 ]
  mass: 92.906380
- symbol: Cl # 28
  coordinates: [  0.8999122300000000,  0.6091915000000000,  0.7705611400000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.7737608700000000,  0.9657956000000000,  0.8913066300000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1412986000000000,  0.4404275400000000,  0.7753600300000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1920347300000000,  0.2262391300000000,  0.8913066300000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4906527400000000,  0.0864848100000000,  0.6669402500000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.0342044000000000,  0.8079652700000000,  0.8913066300000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.7092792700000000,  0.1000877700000000,  0.7705611400000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.4198181400000000,  0.2624987400000000,  0.9997264100000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.8426805900000000,  0.5801818600000000,  0.9997264100000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.6240540600000000,  0.5665788899999999,  0.8961055300000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.9135151900000000,  0.4041679200000000,  0.6669402500000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.7375012600000000,  0.1573194100000000,  0.9997264100000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.5595724600000000,  0.7008710700000000,  0.7753600300000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.9425248300000000,  0.3759459400000000,  0.8961055300000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.5958320800000000,  0.5093472600000000,  0.6669402500000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.2991289300000000,  0.8587013999999999,  0.7753600300000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.4334211100000000,  0.0574751700000000,  0.8961055300000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.3908085000000000,  0.2907207300000000,  0.7705611400000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.5665788899999999,  0.9425248300000000,  0.1038944700000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.4404275400000000,  0.2991289300000000,  0.2246399700000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.8079652700000000,  0.7737608700000000,  0.1086933700000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.8587013999999999,  0.5595724600000000,  0.2246399700000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.1573194100000000,  0.4198181400000000,  0.0002735900000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.7008710700000000,  0.1412986000000000,  0.2246399700000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.3759459400000000,  0.4334211100000000,  0.1038944700000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.0864848100000000,  0.5958320800000000,  0.3330597500000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.5093472600000000,  0.9135151900000000,  0.3330597500000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.2907207300000000,  0.8999122300000000,  0.2294388600000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.5801818600000000,  0.7375012600000000,  0.0002735900000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.4041679200000000,  0.4906527400000000,  0.3330597500000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.2262391300000000,  0.0342044000000000,  0.1086933700000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.6091915000000000,  0.7092792700000000,  0.2294388600000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.2624987400000000,  0.8426805900000000,  0.0002735900000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.9657956000000000,  0.1920347300000000,  0.1086933700000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.1000877700000000,  0.3908085000000000,  0.2294388600000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.0574751700000000,  0.6240540600000000,  0.1038944700000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.2332455600000000,  0.2758581700000000,  0.4372278000000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.1070942000000000,  0.6324622700000000,  0.5579733000000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.4746319300000000,  0.1070942000000000,  0.4420267000000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.5253680700000000,  0.8929058000000000,  0.5579733000000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.8239860700000000,  0.7531514700000000,  0.3336069200000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.3675377300000000,  0.4746319300000000,  0.5579733000000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.0426126100000000,  0.7667544400000000,  0.4372278000000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.7531514700000000,  0.9291654100000000,  0.6663930800000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.1760139300000000,  0.2468485300000000,  0.6663930800000000 ]
  mass: 35.453000
- symbol: Cl # 73
  coordinates: [  0.9573873899999999,  0.2332455600000000,  0.5627721999999999 ]
  mass: 35.453000
- symbol: Cl # 74
  coordinates: [  0.2468485300000000,  0.0708345900000000,  0.3336069200000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.0708345900000000,  0.8239860700000000,  0.6663930800000000 ]
  mass: 35.453000
- symbol: Cl # 76
  coordinates: [  0.8929058000000000,  0.3675377300000000,  0.4420267000000000 ]
  mass: 35.453000
- symbol: Cl # 77
  coordinates: [  0.2758581700000000,  0.0426126100000000,  0.5627721999999999 ]
  mass: 35.453000
- symbol: Cl # 78
  coordinates: [  0.9291654100000000,  0.1760139300000000,  0.3336069200000000 ]
  mass: 35.453000
- symbol: Cl # 79
  coordinates: [  0.6324622700000000,  0.5253680700000000,  0.4420267000000000 ]
  mass: 35.453000
- symbol: Cl # 80
  coordinates: [  0.7667544400000000,  0.7241418300000000,  0.5627721999999999 ]
  mass: 35.453000
- symbol: Cl # 81
  coordinates: [  0.7241418300000000,  0.9573873899999999,  0.4372278000000000 ]
  mass: 35.453000
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81

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