Materials id 27482 / Ag4P2S7 / C2/c (15)

Phonon band structure

../../_images/mp-27482-band.png

Phonon DOS

../../_images/mp-27482-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27482-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6999289700000002,     0.0000000000000000,    -0.1044246200000000 ] # a
- [     0.0000000000000000,     6.4119849300000000,     0.0000000000000000 ] # b
- [    -4.6344717199999996,     0.0000000000000000,    15.3478603699999994 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.1117951200000000,  0.1847946600000000,  0.8578809900000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.6117951200000000,  0.3152053400000000,  0.3578809900000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.3882048800000000,  0.3152053400000000,  0.1421190100000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.8882048800000000,  0.1847946600000000,  0.6421190100000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.6117951200000000,  0.6847946600000000,  0.8578809900000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.1117951200000000,  0.8152053400000000,  0.3578809900000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.8882048800000000,  0.8152053400000000,  0.1421190100000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.3882048800000000,  0.6847946600000000,  0.6421190100000000 ]
  mass: 30.973762
- symbol: S  # 9
  coordinates: [  0.0040770400000000,  0.3753832400000000,  0.5970841099999999 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.4959229600000000,  0.8753832400000000,  0.9029158900000001 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2614115900000000,  0.6673189300000000,  0.3235100400000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2385884100000000,  0.1673189300000000,  0.1764899600000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.5000000000000000,  0.4973249800000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0040770400000000,  0.6246167600000000,  0.0970841100000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4959229600000000,  0.1246167600000000,  0.4029158900000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.0000000000000000,  0.0026750200000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.3210557200000000,  0.4375356300000000,  0.5609452500000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.1789442800000000,  0.9375356300000000,  0.9390547500000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.1789442800000000,  0.0624643700000000,  0.4390547500000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.3210557200000000,  0.5624643700000000,  0.0609452500000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.2614115900000000,  0.3326810700000000,  0.8235100400000001 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2385884100000000,  0.8326810700000000,  0.6764899599999999 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.5040770400000000,  0.8753832400000000,  0.5970841099999999 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.9959229600000000,  0.3753832400000000,  0.9029158900000001 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.7614115900000000,  0.1673189300000000,  0.3235100400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.7385884100000000,  0.6673189300000000,  0.1764899600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0000000000000000,  0.9973249800000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5040770400000000,  0.1246167600000000,  0.0970841100000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9959229600000000,  0.6246167600000000,  0.4029158900000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5000000000000000,  0.5026750200000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.8210557200000000,  0.9375356300000000,  0.5609452500000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6789442800000000,  0.4375356300000000,  0.9390547500000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6789442800000000,  0.5624643700000000,  0.4390547500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8210557200000000,  0.0624643700000000,  0.0609452500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7614115900000000,  0.8326810700000000,  0.8235100400000001 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.7385884100000000,  0.3326810700000000,  0.6764899599999999 ]
  mass: 32.065000
- symbol: Ag # 37
  coordinates: [  0.9662394700000000,  0.2102160100000000,  0.4472463800000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.0337605300000000,  0.2102160100000000,  0.0527536200000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.5337605300000000,  0.2897839900000000,  0.5527536199999999 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.4662394700000000,  0.2897839900000000,  0.9472463800000001 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.7402970300000000,  0.2791213900000000,  0.1633452400000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.2597029700000000,  0.2791213900000000,  0.3366547600000000 ]
  mass: 107.868200
- symbol: Ag # 43
  coordinates: [  0.7597029700000000,  0.2208786100000000,  0.8366547600000001 ]
  mass: 107.868200
- symbol: Ag # 44
  coordinates: [  0.2402970300000000,  0.2208786100000000,  0.6633452399999999 ]
  mass: 107.868200
- symbol: Ag # 45
  coordinates: [  0.4662394700000000,  0.7102160100000000,  0.4472463800000000 ]
  mass: 107.868200
- symbol: Ag # 46
  coordinates: [  0.5337605300000000,  0.7102160100000000,  0.0527536200000000 ]
  mass: 107.868200
- symbol: Ag # 47
  coordinates: [  0.0337605300000000,  0.7897839900000000,  0.5527536199999999 ]
  mass: 107.868200
- symbol: Ag # 48
  coordinates: [  0.9662394700000000,  0.7897839900000000,  0.9472463800000001 ]
  mass: 107.868200
- symbol: Ag # 49
  coordinates: [  0.2402970300000000,  0.7791213900000000,  0.1633452400000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.7597029700000000,  0.7791213900000000,  0.3366547600000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.2597029700000000,  0.7208786100000000,  0.8366547600000001 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.7402970300000000,  0.7208786100000000,  0.6633452399999999 ]
  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

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