Materials id 11151 / NaPrTe2 / Fd-3m (227)

Phonon band structure

../../_images/mp-11151-band.png

Phonon DOS

../../_images/mp-11151-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-11151-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7895556599999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.7895556599999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.7895556599999995 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3750000000000000,  0.8750000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Te # 17
  coordinates: [  0.3772392900000000,  0.6227607100000000,  0.6227607100000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.8727607100000000,  0.1272392900000000,  0.1272392900000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.8727607100000000,  0.3727607100000000,  0.3727607100000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.6272392900000000,  0.1272392900000000,  0.3727607100000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.6227607100000000,  0.3772392900000000,  0.6227607100000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.3772392900000000,  0.3772392900000000,  0.3772392900000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.6227607100000000,  0.6227607100000000,  0.3772392900000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.6272392900000000,  0.3727607100000000,  0.1272392900000000 ]
  mass: 127.600000
- symbol: Te # 25
  coordinates: [  0.3772392900000000,  0.1227607100000000,  0.1227607100000000 ]
  mass: 127.600000
- symbol: Te # 26
  coordinates: [  0.8727607100000000,  0.6272392900000000,  0.6272392900000000 ]
  mass: 127.600000
- symbol: Te # 27
  coordinates: [  0.8727607100000000,  0.8727607100000000,  0.8727607100000000 ]
  mass: 127.600000
- symbol: Te # 28
  coordinates: [  0.6272392900000000,  0.6272392900000000,  0.8727607100000000 ]
  mass: 127.600000
- symbol: Te # 29
  coordinates: [  0.6227607100000000,  0.8772392900000000,  0.1227607100000000 ]
  mass: 127.600000
- symbol: Te # 30
  coordinates: [  0.3772392900000000,  0.8772392900000000,  0.8772392900000000 ]
  mass: 127.600000
- symbol: Te # 31
  coordinates: [  0.6227607100000000,  0.1227607100000000,  0.8772392900000000 ]
  mass: 127.600000
- symbol: Te # 32
  coordinates: [  0.6272392900000000,  0.8727607100000000,  0.6272392900000000 ]
  mass: 127.600000
- symbol: Te # 33
  coordinates: [  0.8772392900000000,  0.6227607100000000,  0.1227607100000000 ]
  mass: 127.600000
- symbol: Te # 34
  coordinates: [  0.3727607100000000,  0.1272392900000000,  0.6272392900000000 ]
  mass: 127.600000
- symbol: Te # 35
  coordinates: [  0.3727607100000000,  0.3727607100000000,  0.8727607100000000 ]
  mass: 127.600000
- symbol: Te # 36
  coordinates: [  0.1272392900000000,  0.1272392900000000,  0.8727607100000000 ]
  mass: 127.600000
- symbol: Te # 37
  coordinates: [  0.1227607100000000,  0.3772392900000000,  0.1227607100000000 ]
  mass: 127.600000
- symbol: Te # 38
  coordinates: [  0.8772392900000000,  0.3772392900000000,  0.8772392900000000 ]
  mass: 127.600000
- symbol: Te # 39
  coordinates: [  0.1227607100000000,  0.6227607100000000,  0.8772392900000000 ]
  mass: 127.600000
- symbol: Te # 40
  coordinates: [  0.1272392900000000,  0.3727607100000000,  0.6272392900000000 ]
  mass: 127.600000
- symbol: Te # 41
  coordinates: [  0.8772392900000000,  0.1227607100000000,  0.6227607100000000 ]
  mass: 127.600000
- symbol: Te # 42
  coordinates: [  0.3727607100000000,  0.6272392900000000,  0.1272392900000000 ]
  mass: 127.600000
- symbol: Te # 43
  coordinates: [  0.3727607100000000,  0.8727607100000000,  0.3727607100000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.1272392900000000,  0.6272392900000000,  0.3727607100000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.1227607100000000,  0.8772392900000000,  0.6227607100000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.8772392900000000,  0.8772392900000000,  0.3772392900000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.1227607100000000,  0.1227607100000000,  0.3772392900000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.1272392900000000,  0.8727607100000000,  0.1272392900000000 ]
  mass: 127.600000
- symbol: Pr # 49
  coordinates: [  0.6250000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 50
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 51
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 52
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.1250000000000000 ]
  mass: 140.907650
- symbol: Pr # 53
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 54
  coordinates: [  0.3750000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 140.907650
- symbol: Pr # 55
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 56
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 57
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 58
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 140.907650
- symbol: Pr # 59
  coordinates: [  0.8750000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 60
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 61
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 62
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 63
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 64
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 140.907650
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.

license