Materials id 30039 / Na2Al2Sb3 / P2_1/c (14)

Phonon band structure

../../_images/mp-30039-band.png

Phonon DOS

../../_images/mp-30039-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-30039-tprops.png

POSCAR.yaml

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

lattice:
- [    14.2015411700000005,     0.0000000000000000,     0.0053301500000000 ] # a
- [     0.0000000000000000,     7.1029687900000003,     0.0000000000000000 ] # b
- [    -0.0654026900000000,     0.0000000000000000,    15.2921702699999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.4396582400000000,  0.0604800000000000,  0.8985114600000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4396582400000000,  0.4395200000000000,  0.3985114600000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5603417600000000,  0.9395200000000000,  0.1014885400000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5603417600000000,  0.5604800000000000,  0.6014885400000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.9231508000000000,  0.0396709500000000,  0.6147350300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.0768492000000000,  0.5396709500000000,  0.8852649700000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0768492000000000,  0.9603290500000000,  0.3852649700000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.9231508000000000,  0.4603290500000000,  0.1147350300000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6501486000000000,  0.0605974200000000,  0.5233986500000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3498514000000000,  0.5605974200000000,  0.9766013500000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.3498514000000000,  0.9394025800000000,  0.4766013500000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.6501486000000000,  0.4394025800000000,  0.0233986500000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.1355222900000000,  0.4623387800000000,  0.4871101700000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.8644777100000000,  0.9623387799999999,  0.0128898300000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8644777100000000,  0.5376612200000001,  0.5128898300000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1355222900000000,  0.0376612200000000,  0.9871101700000000 ]
  mass: 22.989769
- symbol: Al # 17
  coordinates: [  0.6868560700000000,  0.7132499500000000,  0.8421177100000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.4068743400000000,  0.7688058800000001,  0.2388050100000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.4068743400000000,  0.7311941199999999,  0.7388050100000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.5931256600000000,  0.2311941200000000,  0.7611949900000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.8134336200000000,  0.2605608100000000,  0.3340663800000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.1865663800000000,  0.7605608100000000,  0.1659336200000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.1865663800000000,  0.7394391900000000,  0.6659336200000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.8134336200000000,  0.2394391900000000,  0.8340663800000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.0959044000000000,  0.2847105900000000,  0.2274004500000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.9040956000000000,  0.7847105900000000,  0.2725995500000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.9040956000000000,  0.7152894100000000,  0.7725995500000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.0959044000000000,  0.2152894100000000,  0.7274004500000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.3131439300000000,  0.2132499500000000,  0.6578822900000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.6868560700000000,  0.7867500500000000,  0.3421177100000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.3131439300000000,  0.2867500500000000,  0.1578822900000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.5931256600000000,  0.2688058800000000,  0.2611949900000000 ]
  mass: 26.981539
- symbol: Sb # 33
  coordinates: [  0.8427302100000000,  0.5569068800000000,  0.9226624600000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.0248938300000000,  0.5387400900000000,  0.6658121100000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.0248938300000000,  0.9612599100000000,  0.1658121100000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.9751061700000000,  0.4612599100000000,  0.3341878900000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.9751061700000000,  0.0387400900000000,  0.8341878900000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.1572697900000000,  0.0569068800000000,  0.5773375400000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1572697900000000,  0.4430931200000000,  0.0773375400000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.8427302100000000,  0.9430931200000000,  0.4226624600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.6623360700000001,  0.0579729000000000,  0.9067671899999999 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.3376639300000000,  0.5579729000000000,  0.5932328100000001 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.3376639300000000,  0.9420271000000000,  0.0932328100000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.6623360700000001,  0.4420271000000000,  0.4067671900000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.7520469400000001,  0.1695654600000000,  0.1709179700000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.2479530600000000,  0.6695654599999999,  0.3290820300000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.2479530600000000,  0.8304345400000001,  0.8290820300000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.7520469400000001,  0.3304345400000000,  0.6709179700000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.5202145300000000,  0.5276567500000000,  0.8455134300000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.4797854700000000,  0.0276567500000000,  0.6544865700000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.4797854700000000,  0.4723432500000000,  0.1544865700000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.5202145300000000,  0.9723432500000000,  0.3455134300000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.7449532000000000,  0.7593278300000000,  0.1763038000000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.2550468000000000,  0.2593278300000000,  0.3236962000000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.2550468000000000,  0.2406721700000000,  0.8236962000000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.7449532000000000,  0.7406721700000000,  0.6763038000000000 ]
  mass: 121.760000
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

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