Materials id 18619 / Na2Ge2Se5 / Cmcm (63)

Phonon band structure

../../_images/mp-18619-band.png

Phonon DOS

../../_images/mp-18619-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18619-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3976158499999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3610180700000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.9458252199999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.1786533700000000,  0.2428323800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.8213466300000000,  0.7571676200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.8213466300000000,  0.2428323800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1786533700000000,  0.7571676200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6432757099999999,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3567242900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3567242900000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6432757099999999,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6786533700000000,  0.7428323800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3213466300000000,  0.2571676200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.3213466300000000,  0.7428323800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.6786533700000000,  0.2571676200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.1432757100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.8567242900000001,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8567242900000001,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1432757100000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Ge # 17
  coordinates: [  0.1385008500000000,  0.5403320800000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.8614991500000000,  0.4596679200000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.8614991500000000,  0.5403320800000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.1385008500000000,  0.4596679200000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.0000000000000000,  0.7414749100000000,  0.9232021400000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.0000000000000000,  0.2585250900000000,  0.4232021400000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.0000000000000000,  0.7414749100000000,  0.5767978600000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.0000000000000000,  0.2585250900000000,  0.0767978600000000 ]
  mass: 72.640000
- symbol: Ge # 25
  coordinates: [  0.6385008500000000,  0.0403320800000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.3614991500000000,  0.9596679200000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.3614991500000000,  0.0403320800000000,  0.7500000000000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.6385008500000000,  0.9596679200000000,  0.2500000000000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.5000000000000000,  0.2414749100000000,  0.9232021400000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.5000000000000000,  0.7585250900000000,  0.4232021400000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.5000000000000000,  0.2414749100000000,  0.5767978600000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.5000000000000000,  0.7585250900000000,  0.0767978600000000 ]
  mass: 72.640000
- symbol: Se # 33
  coordinates: [  0.2832992100000000,  0.5518195299999999,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7167007900000000,  0.4481804700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.7167007900000000,  0.5518195299999999,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2832992100000000,  0.4481804700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.0000000000000000,  0.8437612200000000,  0.0918668600000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0000000000000000,  0.1562387800000000,  0.5918668600000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0000000000000000,  0.8437612200000000,  0.4081331400000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0000000000000000,  0.1562387800000000,  0.9081331400000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.0000000000000000,  0.8474258700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.0000000000000000,  0.1525741300000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.8519319200000000,  0.3572630900000000,  0.0711250000000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.1480680800000000,  0.6427369100000000,  0.5711250000000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.1480680800000000,  0.3572630900000000,  0.4288750000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.8519319200000000,  0.6427369100000000,  0.9288750000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.1480680800000000,  0.6427369100000000,  0.9288750000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8519319200000000,  0.3572630900000000,  0.4288750000000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.8519319200000000,  0.6427369100000000,  0.5711250000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.1480680800000000,  0.3572630900000000,  0.0711250000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.0000000000000000,  0.4305413000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0000000000000000,  0.5694587000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7832992100000000,  0.0518195300000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.2167007900000000,  0.9481804700000001,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2167007900000000,  0.0518195300000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.7832992100000000,  0.9481804700000001,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.5000000000000000,  0.3437612200000000,  0.0918668600000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.5000000000000000,  0.6562387800000000,  0.5918668600000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.5000000000000000,  0.3437612200000000,  0.4081331400000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.5000000000000000,  0.6562387800000000,  0.9081331400000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.5000000000000000,  0.3474258700000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.5000000000000000,  0.6525741300000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3519319200000000,  0.8572630900000000,  0.0711250000000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.6480680800000000,  0.1427369100000000,  0.5711250000000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.6480680800000000,  0.8572630900000000,  0.4288750000000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.3519319200000000,  0.1427369100000000,  0.9288750000000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.6480680800000000,  0.1427369100000000,  0.9288750000000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.3519319200000000,  0.8572630900000000,  0.4288750000000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.3519319200000000,  0.1427369100000000,  0.5711250000000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.6480680800000000,  0.8572630900000000,  0.0711250000000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.5000000000000000,  0.9305413000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.5000000000000000,  0.0694587000000000,  0.2500000000000000 ]
  mass: 78.960000
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