Materials id 568484 / La3CBr5 / C2/c (15)

Phonon band structure

../../_images/mp-568484-band.png

Phonon DOS

../../_images/mp-568484-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568484-tprops.png

POSCAR.yaml

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

lattice:
- [    14.1336385500000006,     0.0000000000000000,    -0.0074195800000000 ] # a
- [     0.0000000000000000,    10.7623309799999998,     0.0000000000000000 ] # b
- [    -4.1751200300000004,     0.0000000000000000,    13.8203327199999997 ] # c
points:
- symbol: La # 1
  coordinates: [  0.8607886800000000,  0.5225658399999999,  0.5943519500000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.6485603599999999,  0.3610618500000000,  0.6751906100000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.8485241600000000,  0.8331237700000000,  0.0878534500000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.3514396400000000,  0.6389381500000000,  0.3248093900000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.1514758400000000,  0.1668762300000000,  0.9121465500000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.1514758400000000,  0.8331237700000000,  0.4121465500000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.8485241600000000,  0.1668762300000000,  0.5878534500000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.6485603599999999,  0.6389381500000000,  0.1751906100000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.1392113200000000,  0.4774341600000000,  0.4056480500000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.8607886800000000,  0.4774341600000000,  0.0943519500000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.1392113200000000,  0.5225658399999999,  0.9056480500000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.3514396400000000,  0.3610618500000000,  0.8248093900000000 ]
  mass: 138.905470
- symbol: La # 13
  coordinates: [  0.3607886800000000,  0.0225658400000000,  0.5943519500000000 ]
  mass: 138.905470
- symbol: La # 14
  coordinates: [  0.1485603600000000,  0.8610618500000000,  0.6751906100000000 ]
  mass: 138.905470
- symbol: La # 15
  coordinates: [  0.3485241600000000,  0.3331237700000000,  0.0878534500000000 ]
  mass: 138.905470
- symbol: La # 16
  coordinates: [  0.8514396400000001,  0.1389381500000000,  0.3248093900000000 ]
  mass: 138.905470
- symbol: La # 17
  coordinates: [  0.6514758400000000,  0.6668762300000000,  0.9121465500000000 ]
  mass: 138.905470
- symbol: La # 18
  coordinates: [  0.6514758400000000,  0.3331237700000000,  0.4121465500000000 ]
  mass: 138.905470
- symbol: La # 19
  coordinates: [  0.3485241600000000,  0.6668762300000000,  0.5878534500000000 ]
  mass: 138.905470
- symbol: La # 20
  coordinates: [  0.1485603600000000,  0.1389381500000000,  0.1751906100000000 ]
  mass: 138.905470
- symbol: La # 21
  coordinates: [  0.6392113200000000,  0.9774341600000001,  0.4056480500000000 ]
  mass: 138.905470
- symbol: La # 22
  coordinates: [  0.3607886800000000,  0.9774341600000001,  0.0943519500000000 ]
  mass: 138.905470
- symbol: La # 23
  coordinates: [  0.6392113200000000,  0.0225658400000000,  0.9056480500000000 ]
  mass: 138.905470
- symbol: La # 24
  coordinates: [  0.8514396400000001,  0.8610618500000000,  0.8248093900000000 ]
  mass: 138.905470
- symbol: C  # 25
  coordinates: [  0.2461832400000000,  0.6415089100000000,  0.4207606200000000 ]
  mass: 12.010700
- symbol: C  # 26
  coordinates: [  0.7538167600000000,  0.3584910900000000,  0.5792393800000000 ]
  mass: 12.010700
- symbol: C  # 27
  coordinates: [  0.2461832400000000,  0.3584910900000000,  0.9207606200000000 ]
  mass: 12.010700
- symbol: C  # 28
  coordinates: [  0.7538167600000000,  0.6415089100000000,  0.0792393800000000 ]
  mass: 12.010700
- symbol: C  # 29
  coordinates: [  0.7461832400000000,  0.1415089100000000,  0.4207606200000000 ]
  mass: 12.010700
- symbol: C  # 30
  coordinates: [  0.2538167600000000,  0.8584910900000000,  0.5792393800000000 ]
  mass: 12.010700
- symbol: C  # 31
  coordinates: [  0.7461832400000000,  0.8584910900000000,  0.9207606200000000 ]
  mass: 12.010700
- symbol: C  # 32
  coordinates: [  0.2538167600000000,  0.1415089100000000,  0.0792393800000000 ]
  mass: 12.010700
- symbol: Br # 33
  coordinates: [  0.0000000000000000,  0.0212581400000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.7400210000000000,  0.3771661100000000,  0.2275950000000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.7400210000000000,  0.6228338900000000,  0.7275950000000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.0000000000000000,  0.6422787900000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.7287112700000000,  0.6082702400000000,  0.4064502900000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.9573372300000000,  0.6581789400000000,  0.9795963000000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.0000000000000000,  0.3028137400000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.0426627700000000,  0.6581789400000000,  0.5204037000000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.0000000000000000,  0.3577212100000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.2712887300000000,  0.6082702400000000,  0.0935497100000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.0000000000000000,  0.6971862599999999,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.7287112700000000,  0.3917297600000000,  0.9064502900000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.2599790000000000,  0.3771661100000000,  0.2724050000000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.0000000000000000,  0.9787418600000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.0426627700000000,  0.3418210600000000,  0.0204037000000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.2712887300000000,  0.3917297600000000,  0.5935497100000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.9573372300000000,  0.3418210600000000,  0.4795963000000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.2599790000000000,  0.6228338900000000,  0.7724050000000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.5000000000000000,  0.5212581400000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.2400210000000000,  0.8771661100000000,  0.2275950000000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.2400210000000000,  0.1228338900000000,  0.7275950000000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.5000000000000000,  0.1422787900000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.2287112700000000,  0.1082702400000000,  0.4064502900000000 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.4573372300000000,  0.1581789400000000,  0.9795963000000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.5000000000000000,  0.8028137400000001,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.5426627700000000,  0.1581789400000000,  0.5204037000000000 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.5000000000000000,  0.8577212100000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.7712887300000000,  0.1082702400000000,  0.0935497100000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.5000000000000000,  0.1971862600000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.2287112700000000,  0.8917297600000000,  0.9064502900000000 ]
  mass: 79.904000
- symbol: Br # 65
  coordinates: [  0.7599790000000000,  0.8771661100000000,  0.2724050000000000 ]
  mass: 79.904000
- symbol: Br # 66
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 67
  coordinates: [  0.5000000000000000,  0.4787418600000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 68
  coordinates: [  0.5426627700000000,  0.8418210600000000,  0.0204037000000000 ]
  mass: 79.904000
- symbol: Br # 69
  coordinates: [  0.7712887300000000,  0.8917297600000000,  0.5935497100000000 ]
  mass: 79.904000
- symbol: Br # 70
  coordinates: [  0.4573372300000000,  0.8418210600000000,  0.4795963000000000 ]
  mass: 79.904000
- symbol: Br # 71
  coordinates: [  0.7599790000000000,  0.1228338900000000,  0.7724050000000000 ]
  mass: 79.904000
- symbol: Br # 72
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
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

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