Materials id 560538 / Na3AlS3 / P2_1/c (14)

Phonon band structure

../../_images/mp-560538-band.png

Phonon DOS

../../_images/mp-560538-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560538-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5767989999999994,     0.0000000000000000,    -0.0595579000000000 ] # a
- [     0.0000000000000000,    12.0132888999999992,     0.0000000000000000 ] # b
- [    -1.1878723899999999,     0.0000000000000000,     7.5058493999999998 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.8049832200000000,  0.0143918400000000,  0.9166681600000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.0135445900000000,  0.2469982100000000,  0.9990602400000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.7593308900000000,  0.1954139000000000,  0.4574188300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5254161500000000,  0.2638174400000000,  0.0821079900000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3673043600000000,  0.0877727600000000,  0.8890111700000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.4745838500000000,  0.7638174400000000,  0.4178920100000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.2436967800000000,  0.1710755400000000,  0.4940694300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.4745838500000000,  0.7361825600000000,  0.9178920100000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0135445900000000,  0.2530017900000000,  0.4990602400000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6326956400000000,  0.5877727600000000,  0.6109888300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.9864554100000000,  0.7469982100000000,  0.5009397600000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.9864554100000000,  0.7530017900000000,  0.0009397600000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.5254161500000000,  0.2361825600000000,  0.5821079900000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.2406691100000000,  0.8045861000000000,  0.5425811699999999 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.1950167800000000,  0.9856081600000000,  0.0833318400000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.3673043600000000,  0.4122272400000000,  0.3890111700000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.7563032200000001,  0.6710755400000000,  0.0059305700000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.6326956400000000,  0.9122272400000000,  0.1109888300000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.2406691100000000,  0.6954139000000000,  0.0425811700000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.7563032200000001,  0.8289244600000000,  0.5059305700000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.1950167800000000,  0.5143918400000000,  0.5833318400000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.7593308900000000,  0.3045861000000000,  0.9574188300000001 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.8049832200000000,  0.4856081600000000,  0.4166681600000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.2436967800000000,  0.3289244600000000,  0.9940694300000000 ]
  mass: 22.989769
- symbol: Al # 25
  coordinates: [  0.0736375700000000,  0.9940690400000000,  0.6747340300000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.5649306600000000,  0.9782384700000000,  0.6810926500000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.4350693400000000,  0.4782384700000000,  0.8189073500000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.5649306600000000,  0.5217615300000000,  0.1810926500000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.9263624300000000,  0.4940690400000000,  0.8252659700000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.0736375700000000,  0.5059309600000000,  0.1747340300000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.4350693400000000,  0.0217615300000000,  0.3189073500000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.9263624300000000,  0.0059309600000000,  0.3252659700000000 ]
  mass: 26.981539
- symbol: S  # 33
  coordinates: [  0.8512279000000000,  0.6428706600000000,  0.6928755800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.1225863800000000,  0.8333149700000000,  0.8026628000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.3884542400000000,  0.6097821700000000,  0.6171749700000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.8512279000000000,  0.8571293400000000,  0.1928755800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.0974910700000000,  0.9935990300000000,  0.3811411400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1487721000000000,  0.3571293400000000,  0.3071244200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3696110300000000,  0.1852804300000000,  0.2367858100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3884542400000000,  0.8902178300000000,  0.1171749700000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6303889700000000,  0.6852804300000001,  0.2632141900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9025089300000000,  0.4935990300000000,  0.1188588600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8774136200000000,  0.3333149700000000,  0.6973372000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.1487721000000000,  0.1428706600000000,  0.8071244200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6303889700000000,  0.8147195699999999,  0.7632141900000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3949492000000000,  0.9665341600000000,  0.5881543500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6115457600000000,  0.3902178300000000,  0.3828250300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0974910700000000,  0.5064009700000000,  0.8811411400000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.3696110300000000,  0.3147195700000000,  0.7367858100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.6115457600000000,  0.1097821700000000,  0.8828250300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.6050508000000000,  0.0334658400000000,  0.4118456500000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.9025089300000000,  0.0064009700000000,  0.6188588600000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.8774136200000000,  0.1666850300000000,  0.1973372000000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6050508000000000,  0.4665341600000000,  0.9118456500000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.1225863800000000,  0.6666850300000000,  0.3026628000000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.3949492000000000,  0.5334658400000000,  0.0881543500000000 ]
  mass: 32.065000
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