Materials id 13998 / Na5AlO4 / Pbca (61)

Phonon band structure

../../_images/mp-13998-band.png

Phonon DOS

../../_images/mp-13998-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13998-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9022810899999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.8655470799999989,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1578146300000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6238257600000000,  0.8801200900000000,  0.4533984000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1238257600000000,  0.6198799100000000,  0.5466016000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8761742400000000,  0.1198799100000000,  0.9533984000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3761742400000000,  0.3801200900000000,  0.0466016000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3761742400000000,  0.1198799100000000,  0.5466016000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8761742400000000,  0.3801200900000000,  0.4533984000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1238257600000000,  0.8801200900000000,  0.0466016000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6238257600000000,  0.6198799100000000,  0.9533984000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2352290200000000,  0.7913893500000000,  0.3776864400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7352290200000000,  0.7086106500000000,  0.6223135600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2647709800000000,  0.2086106500000000,  0.8776864400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2366386800000000,  0.6261307400000000,  0.1301938100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7647709800000000,  0.2086106500000000,  0.6223135600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2647709800000000,  0.2913893500000000,  0.3776864400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7352290200000000,  0.7913893500000000,  0.1223135600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2352290200000000,  0.7086106500000000,  0.8776864400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1977612100000000,  0.9516811200000000,  0.3729298200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6977612100000000,  0.5483188800000000,  0.6270701800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3022387900000000,  0.0483188800000000,  0.8729298200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8022387900000000,  0.4516811200000000,  0.1270701800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8022387900000000,  0.0483188800000000,  0.6270701800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3022387900000000,  0.4516811200000000,  0.3729298200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6977612100000000,  0.9516811200000000,  0.1270701800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1977612100000000,  0.5483188800000000,  0.8729298200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2366386800000000,  0.8738692600000000,  0.6301938100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7366386800000000,  0.6261307400000000,  0.3698061900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2633613200000000,  0.1261307400000000,  0.1301938100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7633613200000000,  0.3738692600000000,  0.8698061900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7633613200000000,  0.1261307400000000,  0.3698061900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2633613200000000,  0.3738692600000000,  0.6301938100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7366386800000000,  0.8738692600000000,  0.8698061900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7647709800000000,  0.2913893500000000,  0.1223135600000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.1067637500000000,  0.6728133300000000,  0.3268080300000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.6067637500000000,  0.8271866700000000,  0.6731919700000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.3932362500000000,  0.3271866700000000,  0.8268080300000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.8932362500000000,  0.1728133300000000,  0.1731919700000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.8932362500000000,  0.3271866700000000,  0.6731919700000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.3932362500000000,  0.1728133300000000,  0.3268080300000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6067637500000000,  0.6728133300000000,  0.1731919700000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.1067637500000000,  0.8271866700000000,  0.8268080300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.1028927400000000,  0.7506753000000000,  0.5813041700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.6028927400000000,  0.7493247000000000,  0.4186958300000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.3971072600000000,  0.2493247000000000,  0.0813041700000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.8971072600000000,  0.2506753000000000,  0.9186958300000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.8971072600000000,  0.2493247000000000,  0.4186958300000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.3971072600000000,  0.2506753000000000,  0.5813041700000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.6028927400000000,  0.7506753000000000,  0.9186958300000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.1028927400000000,  0.7493247000000000,  0.0813041700000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.0868445600000000,  0.9981205300000000,  0.1620727300000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.5868445600000000,  0.5018794700000000,  0.8379272700000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.4131554400000000,  0.0018794700000000,  0.6620727300000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.9131554400000000,  0.4981205300000000,  0.3379272700000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.9131554400000000,  0.0018794700000000,  0.8379272700000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.4131554400000000,  0.4981205300000000,  0.1620727300000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.5868445600000000,  0.9981205300000000,  0.3379272700000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.0868445600000000,  0.5018794700000000,  0.6620727300000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.9178263500000000,  0.8611386400000000,  0.3017018800000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.4122759900000000,  0.5644434500000000,  0.4401456700000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.5877240100000000,  0.0644434500000000,  0.0598543300000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0877240100000000,  0.4355565500000000,  0.9401456700000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.0877240100000000,  0.0644434500000000,  0.4401456700000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.5877240100000000,  0.4355565500000000,  0.5598543300000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.4122759900000000,  0.9355565500000000,  0.9401456700000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.9122759900000000,  0.5644434500000000,  0.0598543300000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.9178263500000000,  0.6388613600000000,  0.8017018800000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.4178263500000000,  0.8611386400000000,  0.1982981200000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.5821736500000000,  0.3611386400000000,  0.3017018800000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.0821736500000000,  0.1388613600000000,  0.6982981200000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.0821736500000000,  0.3611386400000000,  0.1982981200000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.5821736500000000,  0.1388613600000000,  0.8017018800000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.4178263500000000,  0.6388613600000000,  0.6982981200000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.9122759900000000,  0.9355565500000000,  0.5598543300000000 ]
  mass: 22.989769
- symbol: Al # 73
  coordinates: [  0.3230731100000000,  0.8759292600000000,  0.4605921100000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.8230731100000001,  0.6240707400000000,  0.5394078900000000 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.1769268900000000,  0.1240707400000000,  0.9605921100000000 ]
  mass: 26.981539
- symbol: Al # 76
  coordinates: [  0.6769268899999999,  0.3759292600000000,  0.0394078900000000 ]
  mass: 26.981539
- symbol: Al # 77
  coordinates: [  0.6769268899999999,  0.1240707400000000,  0.5394078900000000 ]
  mass: 26.981539
- symbol: Al # 78
  coordinates: [  0.1769268900000000,  0.3759292600000000,  0.4605921100000000 ]
  mass: 26.981539
- symbol: Al # 79
  coordinates: [  0.8230731100000001,  0.8759292600000000,  0.0394078900000000 ]
  mass: 26.981539
- symbol: Al # 80
  coordinates: [  0.3230731100000000,  0.6240707400000000,  0.9605921100000000 ]
  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
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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