Materials id 6331 / Na2Y2B2O7 / P2_1/c (14)

Phonon band structure

../../_images/mp-6331-band.png

Phonon DOS

../../_images/mp-6331-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6331-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5533370200000007,     0.0000000000000000,     0.0193281700000000 ] # a
- [     0.0000000000000000,     6.2023917300000004,     0.0000000000000000 ] # b
- [    -4.7475892300000000,     0.0000000000000000,     9.0074969300000003 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.2063910300000000,  0.8460072000000000,  0.6466939000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7936089700000000,  0.3460072000000000,  0.8533061000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.7936089700000000,  0.1539928000000000,  0.3533061000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2063910300000000,  0.6539928000000000,  0.1466939000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.3149845000000000,  0.2476920100000000,  0.4183138100000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.6850155000000000,  0.7476920100000000,  0.0816861900000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6850155000000000,  0.7523079900000000,  0.5816861900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3149845000000000,  0.2523079900000000,  0.9183138100000000 ]
  mass: 10.811000
- symbol: O  # 9
  coordinates: [  0.3679573400000000,  0.3542209400000000,  0.8345078700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6320426600000000,  0.8542209400000000,  0.6654921300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6320426600000000,  0.6457790600000000,  0.1654921300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3679573400000000,  0.1457790600000000,  0.3345078700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8519719100000001,  0.2401675300000000,  0.7723674000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1480280900000000,  0.7401675300000000,  0.7276326000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1480280900000000,  0.7598324700000000,  0.2276326000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8519719100000001,  0.2598324700000000,  0.2723674000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9730814900000000,  0.1259172700000000,  0.0961305700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0269185100000000,  0.6259172700000000,  0.4038694300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0269185100000000,  0.8740827300000000,  0.9038694300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9730814900000000,  0.3740827300000000,  0.5961305700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3161838800000000,  0.7475890100000000,  0.1332015100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6838161200000000,  0.2475890100000000,  0.3667984900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6838161200000000,  0.2524109900000000,  0.8667984900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3161838800000000,  0.7524109900000000,  0.6332015100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1656476700000000,  0.2643343300000000,  0.3654071000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8343523300000000,  0.7643343300000000,  0.1345929000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8343523300000000,  0.7356656700000000,  0.6345929000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1656476700000000,  0.2356656700000000,  0.8654071000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1478410200000000,  0.4560433300000000,  0.0850826300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8521589800000000,  0.9560433300000000,  0.4149173700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8521589800000000,  0.5439566700000000,  0.9149173700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1478410200000000,  0.0439566700000000,  0.5850826300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3975408700000000,  0.1651108100000000,  0.0561281300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6024591300000000,  0.6651108100000001,  0.4438718700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6024591300000000,  0.8348891899999999,  0.9438718699999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3975408700000000,  0.3348891900000000,  0.5561281300000001 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.6117722799999999,  0.2316368600000000,  0.5502187300000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.3882277200000000,  0.7316368600000001,  0.9497812700000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.3882277200000000,  0.7683631399999999,  0.4497812700000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.6117722799999999,  0.2683631400000000,  0.0502187300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.5243647800000000,  0.5576769200000000,  0.7608102400000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.4756352200000000,  0.0576769200000000,  0.7391897600000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.4756352200000000,  0.4423230800000000,  0.2391897600000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.5243647800000000,  0.9423230800000000,  0.2608102400000000 ]
  mass: 22.989769
- symbol: Y  # 45
  coordinates: [  0.9842667899999999,  0.0389999500000000,  0.6827299900000000 ]
  mass: 88.905850
- symbol: Y  # 46
  coordinates: [  0.0157332100000000,  0.5389999500000000,  0.8172700100000000 ]
  mass: 88.905850
- symbol: Y  # 47
  coordinates: [  0.0157332100000000,  0.9610000500000000,  0.3172700100000000 ]
  mass: 88.905850
- symbol: Y  # 48
  coordinates: [  0.9842667899999999,  0.4610000500000000,  0.1827299900000000 ]
  mass: 88.905850
- symbol: Y  # 49
  coordinates: [  0.1824949000000000,  0.4180275600000000,  0.5861207200000000 ]
  mass: 88.905850
- symbol: Y  # 50
  coordinates: [  0.8175051000000000,  0.9180275600000000,  0.9138792800000000 ]
  mass: 88.905850
- symbol: Y  # 51
  coordinates: [  0.8175051000000000,  0.5819724400000000,  0.4138792800000000 ]
  mass: 88.905850
- symbol: Y  # 52
  coordinates: [  0.1824949000000000,  0.0819724400000000,  0.0861207200000000 ]
  mass: 88.905850
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