Materials id 23436 / Cs4PbBr6 / R-3c (167)

Phonon band structure

../../_images/mp-23436-band.png

Phonon DOS

../../_images/mp-23436-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23436-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5756785999999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.7878392999999999,    11.7568825399999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.1355825999999993 ] # c
points:
- symbol: Br # 1
  coordinates: [  0.5021135100000000,  0.3625204500000000,  0.4352625300000000 ]
  mass: 79.904000
- symbol: Br # 2
  coordinates: [  0.6374795500000000,  0.1395930400000000,  0.4352625300000000 ]
  mass: 79.904000
- symbol: Br # 3
  coordinates: [  0.8604069600000001,  0.4978864900000000,  0.4352625300000000 ]
  mass: 79.904000
- symbol: Br # 4
  coordinates: [  0.1645531600000000,  0.1937402900000000,  0.3980708100000000 ]
  mass: 79.904000
- symbol: Br # 5
  coordinates: [  0.8062597100000000,  0.9708128800000000,  0.3980708100000000 ]
  mass: 79.904000
- symbol: Br # 6
  coordinates: [  0.0291871200000000,  0.8354468400000000,  0.3980708100000000 ]
  mass: 79.904000
- symbol: Br # 7
  coordinates: [  0.4978864900000000,  0.6374795500000000,  0.5647374700000000 ]
  mass: 79.904000
- symbol: Br # 8
  coordinates: [  0.3625204500000000,  0.8604069600000001,  0.5647374700000000 ]
  mass: 79.904000
- symbol: Br # 9
  coordinates: [  0.1395930400000000,  0.5021135100000000,  0.5647374700000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.8354468400000000,  0.8062597100000000,  0.6019291900000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.9708128800000000,  0.1645531600000000,  0.6019291900000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.1937402900000000,  0.0291871200000000,  0.6019291900000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.1687801700000000,  0.6958537900000000,  0.7685958600000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.3041462100000000,  0.4729263800000000,  0.7685958600000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.5270736200000000,  0.8312198300000000,  0.7685958600000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.8312198300000000,  0.5270736200000000,  0.7314041400000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.4729263800000000,  0.3041462100000000,  0.7314041400000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.6958537900000000,  0.1687801700000000,  0.7314041400000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.1645531600000000,  0.9708128800000000,  0.8980708100000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.0291871200000000,  0.1937402900000000,  0.8980708100000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.8062597100000000,  0.8354468400000000,  0.8980708100000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.5021135100000000,  0.1395930400000000,  0.9352625300000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.6374795500000000,  0.4978864900000000,  0.9352625300000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.8604069600000001,  0.3625204500000000,  0.9352625300000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.8354468400000000,  0.0291871200000000,  0.1019291900000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.9708128800000000,  0.8062597100000000,  0.1019291900000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.1937402900000000,  0.1645531600000000,  0.1019291900000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.4978864900000000,  0.8604069600000001,  0.0647374700000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.1395930400000000,  0.6374795500000000,  0.0647374700000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.3625204500000000,  0.5021135100000000,  0.0647374700000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.8312198300000000,  0.3041462100000000,  0.2314041400000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.6958537900000000,  0.5270736200000000,  0.2314041400000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.4729263800000000,  0.1687801700000000,  0.2314041400000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.1687801700000000,  0.4729263800000000,  0.2685958600000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.3041462100000000,  0.8312198300000000,  0.2685958600000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.5270736200000000,  0.6958537900000000,  0.2685958600000000 ]
  mass: 79.904000
- symbol: Cs # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 39
  coordinates: [  0.6666666700000000,  0.9562702700000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 40
  coordinates: [  0.0437297300000000,  0.7103963900000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 41
  coordinates: [  0.2896036100000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 42
  coordinates: [  0.3333333300000000,  0.0437297300000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 43
  coordinates: [  0.9562702700000000,  0.2896036100000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 44
  coordinates: [  0.7103963900000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 132.905452
- symbol: Cs # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 47
  coordinates: [  0.3333333300000000,  0.2896036100000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 48
  coordinates: [  0.7103963900000000,  0.0437297300000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 49
  coordinates: [  0.9562702700000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.0000000000000000,  0.3770630600000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.6229369400000000,  0.6229369400000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.3770630600000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.0000000000000000,  0.6229369400000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.3770630600000000,  0.3770630600000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.6229369400000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.6666666700000000,  0.7103963900000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.2896036100000000,  0.9562702700000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.0437297300000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 132.905452
- symbol: Pb # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 207.200000
- symbol: Pb # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 207.200000
- symbol: Pb # 64
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 207.200000
- symbol: Pb # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 207.200000
- symbol: Pb # 66
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 207.200000
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

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