Ia-3 (206)¶

Date page updated: 2018-4-17
Space group type: Ia-3 (206) / -I 2b 2c 3
Number of formula units (Z): 8
Phonon raw data: mp-504669-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-504669/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [    10.4754283699999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.4754283699999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4754283699999995 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: Bi # 9
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 13
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 208.980400
- symbol: F  # 17
  coordinates: [  0.0597912900000000,  0.6112979800000000,  0.3528573500000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.1112979800000000,  0.8528573500000000,  0.5597912900000001 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.3528573500000000,  0.0597912900000000,  0.6112979800000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.3887020200000000,  0.8528573500000000,  0.4402087100000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.6471426500000000,  0.4402087100000000,  0.6112979800000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.6112979800000000,  0.6471426500000000,  0.4402087100000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.1471426500000000,  0.0597912900000000,  0.3887020200000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.3528573500000000,  0.9402087099999999,  0.8887020200000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.3887020200000000,  0.1471426500000000,  0.0597912900000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5597912900000001,  0.8887020200000000,  0.6471426500000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.4402087100000000,  0.3887020200000000,  0.8528573500000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.4402087100000000,  0.6112979800000000,  0.6471426500000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.4402087100000000,  0.8887020200000000,  0.1471426500000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.3887020200000000,  0.6471426500000000,  0.9402087099999999 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1471426500000000,  0.4402087100000000,  0.8887020200000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1112979800000000,  0.6471426500000000,  0.0597912900000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8528573500000000,  0.0597912900000000,  0.8887020200000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8887020200000000,  0.8528573500000000,  0.0597912900000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.3528573500000000,  0.4402087100000000,  0.1112979800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1471426500000000,  0.5597912900000001,  0.6112979800000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.1112979800000000,  0.3528573500000000,  0.4402087100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.9402087099999999,  0.6112979800000000,  0.8528573500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.0597912900000000,  0.1112979800000000,  0.6471426500000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0597912900000000,  0.8887020200000000,  0.8528573500000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.5597912900000001,  0.1112979800000000,  0.8528573500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.6112979800000000,  0.3528573500000000,  0.0597912900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.8528573500000000,  0.5597912900000001,  0.1112979800000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.8887020200000000,  0.3528573500000000,  0.9402087099999999 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.1471426500000000,  0.9402087099999999,  0.1112979800000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.1112979800000000,  0.1471426500000000,  0.9402087099999999 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.6471426500000000,  0.5597912900000001,  0.8887020200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8528573500000000,  0.4402087100000000,  0.3887020200000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.8887020200000000,  0.6471426500000000,  0.5597912900000001 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.0597912900000000,  0.3887020200000000,  0.1471426500000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.9402087099999999,  0.8887020200000000,  0.3528573500000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.9402087099999999,  0.1112979800000000,  0.1471426500000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.9402087099999999,  0.3887020200000000,  0.6471426500000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.8887020200000000,  0.1471426500000000,  0.4402087100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.6471426500000000,  0.9402087099999999,  0.3887020200000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.6112979800000000,  0.1471426500000000,  0.5597912900000001 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.3528573500000000,  0.5597912900000001,  0.3887020200000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.3887020200000000,  0.3528573500000000,  0.5597912900000001 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.8528573500000000,  0.9402087099999999,  0.6112979800000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.6471426500000000,  0.0597912900000000,  0.1112979800000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.6112979800000000,  0.8528573500000000,  0.9402087099999999 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.4402087100000000,  0.1112979800000000,  0.3528573500000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.5597912900000001,  0.6112979800000000,  0.1471426500000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.5597912900000001,  0.3887020200000000,  0.3528573500000000 ]
  mass: 18.998403
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

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.