Materials id 16998 / Ba2Nb6Te2O21 / C2/m (12)

Phonon band structure

../../_images/mp-16998-band.png

Phonon DOS

../../_images/mp-16998-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16998-tprops.png

POSCAR.yaml

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

lattice:
- [    16.8326800399999996,     0.0000000000000000,     0.0093148500000000 ] # a
- [     0.0000000000000000,     5.7152227599999996,     0.0000000000000000 ] # b
- [    -1.1561448900000000,     0.0000000000000000,     9.6244036400000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0823428600000000,  0.5000000000000000,  0.7796736700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4176571400000000,  0.0000000000000000,  0.2203263300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2917408000000000,  0.5000000000000000,  0.6563794300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2082592000000000,  0.0000000000000000,  0.3436205700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0661787500000000,  0.7577006900000000,  0.2793209700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4338212500000000,  0.2577006900000000,  0.7206790300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4338212500000000,  0.7422993100000000,  0.7206790300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0661787500000000,  0.2422993100000000,  0.2793209700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3526903200000000,  0.7468756200000000,  0.4463781600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.7248311600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.2751688400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3582189500000000,  0.0000000000000000,  0.8982984800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1417810500000000,  0.5000000000000000,  0.1017015200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2180234000000000,  0.2399926000000000,  0.8332747100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2819766000000000,  0.7399926000000000,  0.1667252900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2819766000000000,  0.2600074000000000,  0.1667252900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2180234000000000,  0.7600074000000000,  0.8332747100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3526903200000000,  0.2531243800000000,  0.4463781600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1473096800000000,  0.7531243800000000,  0.5536218400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1473096800000000,  0.2468756200000000,  0.5536218400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5823428600000000,  0.0000000000000000,  0.7796736700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9176571400000000,  0.5000000000000000,  0.2203263300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7917408000000000,  0.0000000000000000,  0.6563794300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7082592000000000,  0.5000000000000000,  0.3436205700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5661787500000000,  0.2577006900000000,  0.2793209700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9338212500000000,  0.7577006900000000,  0.7206790300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9338212500000000,  0.2422993100000000,  0.7206790300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5661787500000000,  0.7422993100000000,  0.2793209700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8526903200000000,  0.2468756200000000,  0.4463781600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5000000000000000,  0.2248311600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.7751688400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8582189500000000,  0.5000000000000000,  0.8982984800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6417810500000000,  0.0000000000000000,  0.1017015200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7180234000000000,  0.7399926000000000,  0.8332747100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7819766000000000,  0.2399926000000000,  0.1667252900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7819766000000000,  0.7600074000000000,  0.1667252900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7180234000000000,  0.2600074000000000,  0.8332747100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8526903200000000,  0.7531243800000000,  0.4463781600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6473096800000000,  0.2531243800000000,  0.5536218400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6473096800000000,  0.7468756200000000,  0.5536218400000000 ]
  mass: 15.999400
- symbol: Nb # 43
  coordinates: [  0.1771404900000000,  0.5000000000000000,  0.6719847200000000 ]
  mass: 92.906380
- symbol: Nb # 44
  coordinates: [  0.3228595100000000,  0.0000000000000000,  0.3280152800000000 ]
  mass: 92.906380
- symbol: Nb # 45
  coordinates: [  0.4806312800000000,  0.0000000000000000,  0.8378284600000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.0193687200000000,  0.5000000000000000,  0.1621715400000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.0988036200000000,  0.0000000000000000,  0.4160008200000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.4011963800000000,  0.5000000000000000,  0.5839991800000000 ]
  mass: 92.906380
- symbol: Nb # 49
  coordinates: [  0.6771404900000000,  0.0000000000000000,  0.6719847200000000 ]
  mass: 92.906380
- symbol: Nb # 50
  coordinates: [  0.8228595100000000,  0.5000000000000000,  0.3280152800000000 ]
  mass: 92.906380
- symbol: Nb # 51
  coordinates: [  0.9806312800000000,  0.5000000000000000,  0.8378284600000000 ]
  mass: 92.906380
- symbol: Nb # 52
  coordinates: [  0.5193687200000000,  0.0000000000000000,  0.1621715400000000 ]
  mass: 92.906380
- symbol: Nb # 53
  coordinates: [  0.5988036200000000,  0.5000000000000000,  0.4160008200000000 ]
  mass: 92.906380
- symbol: Nb # 54
  coordinates: [  0.9011963800000000,  0.0000000000000000,  0.5839991800000000 ]
  mass: 92.906380
- symbol: Te # 55
  coordinates: [  0.2254398000000000,  0.5000000000000000,  0.2508941700000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.2745602000000000,  0.0000000000000000,  0.7491058300000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.7254398000000000,  0.0000000000000000,  0.2508941700000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.7745602000000000,  0.5000000000000000,  0.7491058300000000 ]
  mass: 127.600000
- symbol: Ba # 59
  coordinates: [  0.3595648100000000,  0.5000000000000000,  0.9684359900000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.1404351900000000,  0.0000000000000000,  0.0315640100000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.8595648100000000,  0.0000000000000000,  0.9684359900000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.6404351900000000,  0.5000000000000000,  0.0315640100000000 ]
  mass: 137.327000
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