Materials id 31008 / Na14Al4O13 / P2_1/c (14)

Phonon band structure

../../_images/mp-31008-band.png

Phonon DOS

../../_images/mp-31008-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31008-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9535185700000000,     0.0000000000000000,     0.0004053300000000 ] # a
- [     0.0000000000000000,    27.1503974799999988,     0.0000000000000000 ] # b
- [    -2.9446679200000001,     0.0000000000000000,     5.1783530100000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5630459000000000,  0.7104066400000000,  0.5071903800000001 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4369541000000000,  0.2104066400000000,  0.9928096199999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4369541000000000,  0.2895933600000000,  0.4928096200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5630459000000000,  0.7895933600000000,  0.0071903800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9650688700000000,  0.5570557300000000,  0.7852111500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0349311300000000,  0.0570557300000000,  0.7147888500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0349311300000000,  0.4429442700000000,  0.2147888500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9650688700000000,  0.9429442700000000,  0.2852111500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0444363400000000,  0.6707436500000000,  0.2112694100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9555636600000000,  0.1707436500000000,  0.2887305900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9555636600000000,  0.3292563500000000,  0.7887305900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0444363400000000,  0.8292563500000000,  0.7112694100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3193651000000000,  0.6702077600000000,  0.7820118700000001 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6806349000000000,  0.1702077600000000,  0.7179881299999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6806349000000000,  0.3297922400000000,  0.2179881300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3193651000000000,  0.8297922400000000,  0.2820118700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6818877400000000,  0.5568372800000000,  0.2140618200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3181122600000000,  0.0568372800000000,  0.2859381800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3181122600000000,  0.4431627200000000,  0.7859381800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6818877400000000,  0.9431627200000000,  0.7140618200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4710560300000000,  0.6048533300000000,  0.4998274900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5289439700000000,  0.1048533300000000,  0.0001725100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5289439700000000,  0.3951466700000000,  0.5001725100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4710560300000000,  0.8951466700000000,  0.9998274900000000 ]
  mass: 15.999400
- symbol: Na # 27
  coordinates: [  0.1504602400000000,  0.5540271600000000,  0.5018027400000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.7518388800000000,  0.6109656000000000,  0.9650846000000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.7331151000000000,  0.0003479300000000,  0.4652631900000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.2668849000000000,  0.5003479300000000,  0.0347368100000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.2668849000000000,  0.9996520700000000,  0.5347368100000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.7331151000000000,  0.4996520700000000,  0.9652631900000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.2823018300000000,  0.8878285400000000,  0.5352662500000001 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.7176981700000000,  0.3878285400000000,  0.9647337499999999 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.7176981700000000,  0.1121714600000000,  0.4647337500000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.2823018300000000,  0.6121714600000000,  0.0352662500000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.2481611200000000,  0.3890344000000000,  0.0349154000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.7518388800000000,  0.8890344000000000,  0.4650846000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.2855198300000000,  0.7241749900000000,  0.0596115700000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.7144801700000000,  0.2241749900000000,  0.4403884300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.7144801700000000,  0.2758250100000000,  0.9403884300000001 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.2855198300000000,  0.7758250100000000,  0.5596115699999999 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.8686716400000000,  0.6608608700000000,  0.5060705000000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.1313283600000000,  0.1608608700000000,  0.9939295000000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.7100356500000000,  0.7817736300000000,  0.4496576700000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.8686716400000000,  0.8391391300000000,  0.0060705000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.1313283600000000,  0.3391391300000000,  0.4939295000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.8495397600000000,  0.0540271600000000,  0.9981972600000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.8495397600000000,  0.4459728400000000,  0.4981972600000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.1504602400000000,  0.9459728400000000,  0.0018027400000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7100356500000000,  0.7182263700000000,  0.9496576700000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.2899643500000000,  0.2182263700000000,  0.5503423300000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.2899643500000000,  0.2817736300000000,  0.0503423300000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.2481611200000000,  0.1109656000000000,  0.5349154000000000 ]
  mass: 22.989769
- symbol: Al # 55
  coordinates: [  0.3441920200000000,  0.6652196800000000,  0.4992010300000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.6558079800000000,  0.1652196800000000,  0.0007989700000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.6558079800000000,  0.3347803200000000,  0.5007989700000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.3441920200000000,  0.8347803200000000,  0.9992010300000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.6650011800000000,  0.5549713100000000,  0.4996027100000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.3349988200000000,  0.0549713100000000,  0.0003972900000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.3349988200000000,  0.4450286900000000,  0.5003972900000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.6650011800000000,  0.9450286900000000,  0.9996027100000000 ]
  mass: 26.981539
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