Materials id 557994 / Ba3Sc(BO2)9 / P6_3/m (176)

Phonon band structure

../../_images/mp-557994-band.png

Phonon DOS

../../_images/mp-557994-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557994-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1621137800000003,     0.0000000200000000,     0.0000000000000000 ] # a
- [    -3.5810569000000001,     6.2025724699999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.2883504700000010 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6264675300000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1264675300000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8735324700000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3735324700000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Sc # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: B  # 9
  coordinates: [  0.6198468400000000,  0.5057596000000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1684466500000000,  0.4439602300000000,  0.0795916500000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7244864300000000,  0.1684466500000000,  0.9204083500000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8859127400000000,  0.3801531600000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.2755135700000000,  0.8315533500000000,  0.0795916500000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.4942404000000000,  0.1140872600000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.8315533500000000,  0.5560397700000000,  0.5795916500000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8315533500000000,  0.5560397700000000,  0.9204083500000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.2755135700000000,  0.8315533500000000,  0.4204083500000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5057596000000000,  0.8859127400000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.1140872600000000,  0.6198468400000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.1684466500000000,  0.4439602300000000,  0.4204083500000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.5560397700000000,  0.7244864300000000,  0.0795916500000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.7244864300000000,  0.1684466500000000,  0.5795916500000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.5560397700000000,  0.7244864300000000,  0.4204083500000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.4439602300000000,  0.2755135700000000,  0.5795916500000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.3801531600000000,  0.4942404000000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.4439602300000000,  0.2755135700000000,  0.9204083500000000 ]
  mass: 10.811000
- symbol: O  # 27
  coordinates: [  0.1187502700000000,  0.6114390700000000,  0.0792791200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2394842200000000,  0.2295667200000000,  0.9213900300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5073111900000000,  0.1187502700000000,  0.9207208800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2888717800000000,  0.8336905000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8336905000000000,  0.5448187200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6114390700000000,  0.4926888100000000,  0.5792791200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4926888100000000,  0.8812497300000000,  0.4207208800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3302117900000000,  0.9135141500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7704332800000000,  0.0099174900000000,  0.5786099700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9135141500000000,  0.5833023500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0864858500000000,  0.4166976500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2295667200000000,  0.9900825100000000,  0.4213900300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3885609300000000,  0.5073111900000000,  0.0792791200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4166976500000000,  0.3302117900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4926888100000000,  0.8812497300000000,  0.0792791200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9900825100000000,  0.7605157800000000,  0.9213900300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5448187200000000,  0.7111282200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1187502700000000,  0.6114390700000000,  0.4207208800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6697882100000000,  0.0864858500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1663095000000000,  0.4551812800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3885609300000000,  0.5073111900000000,  0.4207208800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2295667200000000,  0.9900825100000000,  0.0786099700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7605157800000000,  0.7704332800000000,  0.4213900300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8812497300000000,  0.3885609300000000,  0.9207208800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7704332800000000,  0.0099174900000000,  0.9213900300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9900825100000000,  0.7605157800000000,  0.5786099700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0099174900000000,  0.2394842200000000,  0.4213900300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7605157800000000,  0.7704332800000000,  0.0786099700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4551812800000000,  0.2888717800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6114390700000000,  0.4926888100000000,  0.9207208800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7111282200000000,  0.1663095000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8812497300000000,  0.3885609300000000,  0.5792791200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0099174900000000,  0.2394842200000000,  0.0786099700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5073111900000000,  0.1187502700000000,  0.5792791200000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5833023500000000,  0.6697882100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2394842200000000,  0.2295667200000000,  0.5786099700000000 ]
  mass: 15.999400
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
- 57
- 58
- 59
- 60
- 61
- 62

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