Materials id 8594 / Ag7PSe6 / P2_13 (198)

Phonon band structure

../../_images/mp-8594-band.png

Phonon DOS

../../_images/mp-8594-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8594-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6086250700000004,     0.0000000000000000,    -0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6086250700000004,    -0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.6086250700000004 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.2494544000000000,  0.2494544000000000,  0.2494544000000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.2505456000000000,  0.7505456000000000,  0.7494544000000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.7494544000000000,  0.2505456000000000,  0.7505456000000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.7505456000000000,  0.7494544000000000,  0.2505456000000000 ]
  mass: 30.973762
- symbol: Se # 5
  coordinates: [  0.3720031100000000,  0.3720031100000000,  0.3720031100000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.1279968900000000,  0.6279968900000000,  0.8720031100000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.8720031100000000,  0.1279968900000000,  0.6279968900000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.6279968900000000,  0.8720031100000000,  0.1279968900000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.8588194700000000,  0.8748802200000000,  0.3794706500000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.3794706500000000,  0.8588194700000000,  0.8748802200000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.8748802200000000,  0.3794706500000000,  0.8588194700000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.6251197800000000,  0.6205293500000000,  0.3588194700000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.8794706500000000,  0.6411805300000000,  0.1251197800000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.1251197800000000,  0.8794706500000000,  0.6411805300000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.1205293500000000,  0.1411805300000000,  0.3748802200000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.6205293500000000,  0.3588194700000000,  0.6251197800000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.3748802200000000,  0.1205293500000000,  0.1411805300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.3588194700000000,  0.6251197800000000,  0.6205293500000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.1411805300000000,  0.3748802200000000,  0.1205293500000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.6411805300000000,  0.1251197800000000,  0.8794706500000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.7026542800000000,  0.7026542800000000,  0.7026542800000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.7973457200000000,  0.2973457200000000,  0.2026542800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.2026542800000000,  0.7973457200000000,  0.2973457200000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.2973457200000000,  0.2026542800000000,  0.7973457200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9733196100000000,  0.9733196100000000,  0.9733196100000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.5266803900000000,  0.0266803900000000,  0.4733196100000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.4733196100000000,  0.5266803900000000,  0.0266803900000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0266803900000000,  0.4733196100000000,  0.5266803900000000 ]
  mass: 78.960000
- symbol: Ag # 29
  coordinates: [  0.5737373300000000,  0.3964815200000000,  0.2264111500000000 ]
  mass: 107.868200
- symbol: Ag # 30
  coordinates: [  0.2264111500000000,  0.5737373300000000,  0.3964815200000000 ]
  mass: 107.868200
- symbol: Ag # 31
  coordinates: [  0.3964815200000000,  0.2264111500000000,  0.5737373300000000 ]
  mass: 107.868200
- symbol: Ag # 32
  coordinates: [  0.1035184800000000,  0.7735888500000000,  0.0737373300000000 ]
  mass: 107.868200
- symbol: Ag # 33
  coordinates: [  0.7264111500000000,  0.9262626700000000,  0.6035184800000000 ]
  mass: 107.868200
- symbol: Ag # 34
  coordinates: [  0.6035184800000000,  0.7264111500000000,  0.9262626700000000 ]
  mass: 107.868200
- symbol: Ag # 35
  coordinates: [  0.2735888500000000,  0.4262626700000000,  0.8964815200000000 ]
  mass: 107.868200
- symbol: Ag # 36
  coordinates: [  0.7735888500000000,  0.0737373300000000,  0.1035184800000000 ]
  mass: 107.868200
- symbol: Ag # 37
  coordinates: [  0.8964815200000000,  0.2735888500000000,  0.4262626700000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.0737373300000000,  0.1035184800000000,  0.7735888500000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.4262626700000000,  0.8964815200000000,  0.2735888500000000 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.9262626700000000,  0.6035184800000000,  0.7264111500000000 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.5118407100000000,  0.5090634300000000,  0.7831500900000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.7831500900000000,  0.5118407100000000,  0.5090634300000000 ]
  mass: 107.868200
- symbol: Ag # 43
  coordinates: [  0.5090634300000000,  0.7831500900000000,  0.5118407100000000 ]
  mass: 107.868200
- symbol: Ag # 44
  coordinates: [  0.9909365700000000,  0.2168499100000000,  0.0118407100000000 ]
  mass: 107.868200
- symbol: Ag # 45
  coordinates: [  0.2831500900000000,  0.9881592900000000,  0.4909365700000000 ]
  mass: 107.868200
- symbol: Ag # 46
  coordinates: [  0.4909365700000000,  0.2831500900000000,  0.9881592900000000 ]
  mass: 107.868200
- symbol: Ag # 47
  coordinates: [  0.7168499100000000,  0.4881592900000000,  0.0090634300000000 ]
  mass: 107.868200
- symbol: Ag # 48
  coordinates: [  0.2168499100000000,  0.0118407100000000,  0.9909365700000000 ]
  mass: 107.868200
- symbol: Ag # 49
  coordinates: [  0.0090634300000000,  0.7168499100000000,  0.4881592900000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.0118407100000000,  0.9909365700000000,  0.2168499100000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.4881592900000000,  0.0090634300000000,  0.7168499100000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.9881592900000000,  0.4909365700000000,  0.2831500900000000 ]
  mass: 107.868200
- symbol: Ag # 53
  coordinates: [  0.8376775500000000,  0.8376775500000000,  0.8376775500000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.6623224500000000,  0.1623224500000000,  0.3376775500000000 ]
  mass: 107.868200
- symbol: Ag # 55
  coordinates: [  0.3376775500000000,  0.6623224500000000,  0.1623224500000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.1623224500000000,  0.3376775500000000,  0.6623224500000000 ]
  mass: 107.868200
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

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