Materials id 40873 / Ba3Na2Ti3Nb2O15 / Cmmm (65)

Phonon band structure

../../_images/mp-40873-band.png

Phonon DOS

../../_images/mp-40873-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-40873-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6213658500000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    28.1991486299999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     3.9871715999999999 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.5000000000000000,  0.9010508100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5000000000000000,  0.0989491900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.0000000000000000,  0.4010508100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0000000000000000,  0.5989491900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Na # 7
  coordinates: [  0.0000000000000000,  0.1940939600000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.5000000000000000,  0.3059060400000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.5000000000000000,  0.6940939600000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0000000000000000,  0.8059060400000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Nb # 11
  coordinates: [  0.5000000000000000,  0.2006535800000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.0000000000000000,  0.2993464200000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 13
  coordinates: [  0.0000000000000000,  0.7006535800000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 14
  coordinates: [  0.5000000000000000,  0.7993464200000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: O  # 15
  coordinates: [  0.7496456900000000,  0.9499552200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2503543100000000,  0.0500447800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2503543100000000,  0.9499552200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7507168800000000,  0.1496299600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7496456900000000,  0.0500447800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2492831200000000,  0.1496299600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7492831200000000,  0.3503700400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2507168800000000,  0.3503700400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.1004218700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5000000000000000,  0.1993986700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.3006013300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.3995781300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2496456900000000,  0.4499552200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7503543100000000,  0.5500447800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7503543100000000,  0.4499552200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2507168800000000,  0.6496299600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2496456900000000,  0.5500447800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7492831200000000,  0.6496299600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2492831200000000,  0.8503700400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7507168800000000,  0.8503700400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5000000000000000,  0.6004218700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.6993986700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5000000000000000,  0.8006013300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0000000000000000,  0.8995781300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: Ti # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.0000000000000000,  0.1005831300000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.5000000000000000,  0.3994168700000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 49
  coordinates: [  0.5000000000000000,  0.6005831300000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 50
  coordinates: [  0.0000000000000000,  0.8994168700000000,  0.5000000000000000 ]
  mass: 47.867000
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

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