Materials id 541715 / Ba3GaP3 / Cmce (64)

Phonon band structure

../../_images/mp-541715-band.png

Phonon DOS

../../_images/mp-541715-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541715-tprops.png

POSCAR.yaml

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

lattice:
- [    19.3819409399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.6582281099999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.9551615699999996 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.8282657600000000,  0.3486155300000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0000000000000000,  0.3282657600000000,  0.1513844700000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.6717342400000000,  0.8486155300000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.1717342400000000,  0.6513844700000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.3245868500000000,  0.8098031100000000,  0.8703228500000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.1754131500000000,  0.8098031100000000,  0.6296771500000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.1754131500000000,  0.1901968900000000,  0.3703228500000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.3245868500000000,  0.1901968900000000,  0.1296771500000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.1754131500000000,  0.6901968900000000,  0.1296771500000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.3245868500000000,  0.6901968900000000,  0.3703228500000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.3245868500000000,  0.3098031100000000,  0.6296771500000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.1754131500000000,  0.3098031100000000,  0.8703228500000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.5000000000000000,  0.3282657600000000,  0.3486155300000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.5000000000000000,  0.8282657600000000,  0.1513844700000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.5000000000000000,  0.1717342400000000,  0.8486155300000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.5000000000000000,  0.6717342400000000,  0.6513844700000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.8245868500000000,  0.3098031100000000,  0.8703228500000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.6754131500000000,  0.3098031100000000,  0.6296771500000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.6754131500000000,  0.6901968900000000,  0.3703228500000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.8245868500000000,  0.6901968900000000,  0.1296771500000000 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.6754131500000000,  0.1901968900000000,  0.1296771500000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.8245868500000000,  0.1901968900000000,  0.3703228500000000 ]
  mass: 137.327000
- symbol: Ba # 23
  coordinates: [  0.8245868500000000,  0.8098031100000000,  0.6296771500000000 ]
  mass: 137.327000
- symbol: Ba # 24
  coordinates: [  0.6754131500000000,  0.8098031100000000,  0.8703228500000000 ]
  mass: 137.327000
- symbol: Ga # 25
  coordinates: [  0.4162512500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.0837487500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.0837487500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.4162512500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.9162512500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.5837487500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.5837487500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.9162512500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: P  # 33
  coordinates: [  0.0000000000000000,  0.3014613100000000,  0.4046549700000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.0000000000000000,  0.8014613100000000,  0.0953450300000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.0000000000000000,  0.1985386900000000,  0.9046549699999999 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.0000000000000000,  0.6985386900000000,  0.5953450300000001 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.3434972600000000,  0.1919988500000000,  0.3826579200000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.1565027400000000,  0.1919988500000000,  0.1173420800000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.1565027400000000,  0.8080011499999999,  0.8826579200000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.3434972600000000,  0.8080011499999999,  0.6173420800000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.1565027400000000,  0.3080011500000000,  0.6173420800000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.3434972600000000,  0.3080011500000000,  0.8826579200000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.3434972600000000,  0.6919988500000001,  0.1173420800000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.1565027400000000,  0.6919988500000001,  0.3826579200000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.5000000000000000,  0.8014613100000000,  0.4046549700000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.5000000000000000,  0.3014613100000000,  0.0953450300000000 ]
  mass: 30.973762
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  coordinates: [  0.5000000000000000,  0.6985386900000000,  0.9046549699999999 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.5000000000000000,  0.1985386900000000,  0.5953450300000001 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.8434972600000000,  0.6919988500000001,  0.3826579200000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.6565027400000000,  0.6919988500000001,  0.1173420800000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.6565027400000000,  0.3080011500000000,  0.8826579200000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.8434972600000000,  0.3080011500000000,  0.6173420800000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.6565027400000000,  0.8080011499999999,  0.6173420800000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.8434972600000000,  0.8080011499999999,  0.8826579200000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.8434972600000000,  0.1919988500000000,  0.1173420800000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.6565027400000000,  0.1919988500000000,  0.3826579200000000 ]
  mass: 30.973762
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