Materials id 473 / Na3P11 / bdt

Phonon band structure

../../_images/mp-473-band.png

Phonon DOS

../../_images/mp-473-dos.png

Thermal properties at constant volume

../../_images/mp-473-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7330356099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.3656289000000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.2438456500000008 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.7419830100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.0000000000000000,  0.7580169900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5000000000000000,  0.2580169900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.0000000000000000,  0.2419830100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2551968600000000,  0.9992612700000000,  0.0817102300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7551968600000000,  0.5007387300000000,  0.9182897700000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.2448031400000000,  0.5007387300000000,  0.5817102300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.7448031400000000,  0.9992612700000000,  0.4182897700000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.7448031400000000,  0.0007387300000000,  0.9182897700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.2448031400000000,  0.4992612700000000,  0.0817102300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7551968600000000,  0.4992612700000000,  0.4182897700000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.2551968600000000,  0.0007387300000000,  0.5817102300000000 ]
  mass: 22.989769
- symbol: P  # 13
  coordinates: [  0.5000000000000000,  0.5001371999999999,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.0000000000000000,  0.9998628000000001,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.5000000000000000,  0.4998628000000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.0000000000000000,  0.0001372000000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.1940465300000000,  0.2379595900000000,  0.2610816700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6940465300000001,  0.2620404100000000,  0.7389183300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.3059534700000000,  0.2620404100000000,  0.7610816700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.8059534699999999,  0.2379595900000000,  0.2389183300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.8059534699999999,  0.7620404100000000,  0.7389183300000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.3059534700000000,  0.7379595900000000,  0.2610816700000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.6940465300000001,  0.7379595900000000,  0.2389183300000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1940465300000000,  0.7620404100000000,  0.7610816700000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.1023418600000000,  0.2063212500000000,  0.0627394200000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.6023418600000000,  0.2936787500000000,  0.9372605800000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.3976581400000000,  0.2936787500000000,  0.5627394200000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.8976581400000000,  0.2063212500000000,  0.4372605800000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.8976581400000000,  0.7936787500000000,  0.9372605800000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.3976581400000000,  0.7063212500000000,  0.0627394200000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.6023418600000000,  0.7063212500000000,  0.4372605800000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.1023418600000000,  0.7936787500000000,  0.5627394200000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.0858715300000000,  0.1166871400000000,  0.3857838300000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.5858715300000000,  0.3833128600000000,  0.6142161700000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.4141284700000000,  0.3833128600000000,  0.8857838300000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.9141284700000000,  0.1166871400000000,  0.1142161700000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.9141284700000000,  0.8833128600000000,  0.6142161700000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.4141284700000000,  0.6166871400000000,  0.3857838300000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5858715300000000,  0.6166871400000000,  0.1142161700000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0858715300000000,  0.8833128600000000,  0.8857838300000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.0891722700000000,  0.3928507600000000,  0.3168812600000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.5891722700000001,  0.1071492400000000,  0.6831187399999999 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.4108277300000000,  0.1071492400000000,  0.8168812600000001 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.9108277299999999,  0.3928507600000000,  0.1831187400000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.9108277299999999,  0.6071492400000000,  0.6831187399999999 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.4108277300000000,  0.8928507600000000,  0.3168812600000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.5891722700000001,  0.8928507600000000,  0.1831187400000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.0891722700000000,  0.6071492400000000,  0.8168812600000001 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.5200755600000000,  0.1385332700000000,  0.9985608600000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.0200755600000000,  0.3614667300000000,  0.0014391400000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.9799244400000000,  0.3614667300000000,  0.4985608600000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.4799244400000000,  0.1385332700000000,  0.5014391400000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.4799244400000000,  0.8614667300000000,  0.0014391400000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.9799244400000000,  0.6385332700000000,  0.9985608600000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.0200755600000000,  0.6385332700000000,  0.5014391400000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.5200755600000000,  0.8614667300000000,  0.4985608600000000 ]
  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