Materials id 29412 / Ta3Br7 / Cmce (64)

Phonon band structure

../../_images/mp-29412-band.png

Phonon DOS

../../_images/mp-29412-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29412-tprops.png

POSCAR.yaml

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

lattice:
- [    14.0568620299999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3831974099999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5004879100000004 ] # c
points:
- symbol: Br # 1
  coordinates: [  0.2500000000000000,  0.6397105300000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 2
  coordinates: [  0.2500000000000000,  0.3602894700000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 3
  coordinates: [  0.7500000000000000,  0.3602894700000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 4
  coordinates: [  0.7500000000000000,  0.6397105300000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 5
  coordinates: [  0.3744782200000000,  0.7324912500000000,  0.4857679600000000 ]
  mass: 79.904000
- symbol: Br # 6
  coordinates: [  0.6255217800000000,  0.7675087500000000,  0.9857679600000000 ]
  mass: 79.904000
- symbol: Br # 7
  coordinates: [  0.6255217800000000,  0.2324912500000000,  0.0142320400000000 ]
  mass: 79.904000
- symbol: Br # 8
  coordinates: [  0.3744782200000000,  0.2675087500000000,  0.5142320400000000 ]
  mass: 79.904000
- symbol: Br # 9
  coordinates: [  0.6255217800000000,  0.2675087500000000,  0.5142320400000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.3744782200000000,  0.2324912500000000,  0.0142320400000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.3744782200000000,  0.7675087500000000,  0.9857679600000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.6255217800000000,  0.7324912500000000,  0.4857679600000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.5000000000000000,  0.6399646800000000,  0.2302819900000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.5000000000000000,  0.8600353200000000,  0.7302819900000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.5000000000000000,  0.1399646800000000,  0.2697180100000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.5000000000000000,  0.3600353200000000,  0.7697180100000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.7551648900000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.7448351100000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.2448351100000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.2551648900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.6248300800000000,  0.4057209500000000,  0.2524667300000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.8751699200000000,  0.5942790500000000,  0.7524667300000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.8751699200000000,  0.4057209500000000,  0.2475332700000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.6248300800000000,  0.5942790500000000,  0.7475332700000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.3751699200000000,  0.5942790500000000,  0.7475332700000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.1248300800000000,  0.4057209500000000,  0.2475332700000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.1248300800000000,  0.5942790500000000,  0.7524667300000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.3751699200000000,  0.4057209500000000,  0.2524667300000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.7500000000000000,  0.1397105300000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.7500000000000000,  0.8602894700000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.2500000000000000,  0.8602894700000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.2500000000000000,  0.1397105300000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.8744782200000000,  0.2324912500000000,  0.4857679600000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.1255217800000000,  0.2675087500000000,  0.9857679600000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.1255217800000000,  0.7324912500000000,  0.0142320400000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.8744782200000000,  0.7675087500000000,  0.5142320400000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.1255217800000000,  0.7675087500000000,  0.5142320400000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.8744782200000000,  0.7324912500000000,  0.0142320400000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.8744782200000000,  0.2675087500000000,  0.9857679600000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.1255217800000000,  0.2324912500000000,  0.4857679600000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.0000000000000000,  0.1399646800000000,  0.2302819900000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.0000000000000000,  0.3600353200000000,  0.7302819900000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.0000000000000000,  0.6399646800000000,  0.2697180100000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.0000000000000000,  0.8600353200000000,  0.7697180100000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.2551648900000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.2448351100000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.7448351100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.7551648900000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.1248300800000000,  0.9057209500000000,  0.2524667300000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.3751699200000000,  0.0942790500000000,  0.7524667300000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.3751699200000000,  0.9057209500000000,  0.2475332700000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.1248300800000000,  0.0942790500000000,  0.7475332700000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.8751699200000000,  0.0942790500000000,  0.7475332700000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.6248300800000000,  0.9057209500000000,  0.2475332700000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.6248300800000000,  0.0942790500000000,  0.7524667300000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.8751699200000000,  0.9057209500000000,  0.2524667300000000 ]
  mass: 79.904000
- symbol: Ta # 57
  coordinates: [  0.5000000000000000,  0.6239830000000000,  0.5885459900000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.5000000000000000,  0.8760170000000000,  0.0885459900000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.5000000000000000,  0.1239830000000000,  0.9114540100000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.5000000000000000,  0.3760170000000000,  0.4114540100000000 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.3953469300000000,  0.5570194600000000,  0.3913007300000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.1046530700000000,  0.4429805400000000,  0.8913007300000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.1046530700000000,  0.5570194600000000,  0.1086992700000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.3953469300000000,  0.4429805400000000,  0.6086992700000000 ]
  mass: 180.947880
- symbol: Ta # 65
  coordinates: [  0.6046530700000000,  0.4429805400000000,  0.6086992700000000 ]
  mass: 180.947880
- symbol: Ta # 66
  coordinates: [  0.8953469300000000,  0.5570194600000000,  0.1086992700000000 ]
  mass: 180.947880
- symbol: Ta # 67
  coordinates: [  0.8953469300000000,  0.4429805400000000,  0.8913007300000000 ]
  mass: 180.947880
- symbol: Ta # 68
  coordinates: [  0.6046530700000000,  0.5570194600000000,  0.3913007300000000 ]
  mass: 180.947880
- symbol: Ta # 69
  coordinates: [  0.0000000000000000,  0.1239830000000000,  0.5885459900000000 ]
  mass: 180.947880
- symbol: Ta # 70
  coordinates: [  0.0000000000000000,  0.3760170000000000,  0.0885459900000000 ]
  mass: 180.947880
- symbol: Ta # 71
  coordinates: [  0.0000000000000000,  0.6239830000000000,  0.9114540100000000 ]
  mass: 180.947880
- symbol: Ta # 72
  coordinates: [  0.0000000000000000,  0.8760170000000000,  0.4114540100000000 ]
  mass: 180.947880
- symbol: Ta # 73
  coordinates: [  0.8953469300000000,  0.0570194600000000,  0.3913007300000000 ]
  mass: 180.947880
- symbol: Ta # 74
  coordinates: [  0.6046530700000000,  0.9429805400000000,  0.8913007300000000 ]
  mass: 180.947880
- symbol: Ta # 75
  coordinates: [  0.6046530700000000,  0.0570194600000000,  0.1086992700000000 ]
  mass: 180.947880
- symbol: Ta # 76
  coordinates: [  0.8953469300000000,  0.9429805400000000,  0.6086992700000000 ]
  mass: 180.947880
- symbol: Ta # 77
  coordinates: [  0.1046530700000000,  0.9429805400000000,  0.6086992700000000 ]
  mass: 180.947880
- symbol: Ta # 78
  coordinates: [  0.3953469300000000,  0.0570194600000000,  0.1086992700000000 ]
  mass: 180.947880
- symbol: Ta # 79
  coordinates: [  0.3953469300000000,  0.9429805400000000,  0.8913007300000000 ]
  mass: 180.947880
- symbol: Ta # 80
  coordinates: [  0.1046530700000000,  0.0570194600000000,  0.3913007300000000 ]
  mass: 180.947880
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

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