Materials id 17473 / Na2Al2As3 / P2_1/c (14)

Phonon band structure

../../_images/mp-17473-band.png

Phonon DOS

../../_images/mp-17473-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17473-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0509260099999995,     0.0000000000000000,     0.0243760300000000 ] # a
- [     0.0000000000000000,     6.6561381700000002,     0.0000000000000000 ] # b
- [    -0.0562544100000000,     0.0000000000000000,    14.3760421899999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.1376065000000000,  0.9483785500000000,  0.0106372700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.8623935000000000,  0.4483785500000000,  0.4893627300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.8623935000000000,  0.0516214500000000,  0.9893627300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1376065000000000,  0.5516214500000000,  0.5106372700000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6512457900000000,  0.5832494800000000,  0.9791035700000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3487542100000000,  0.0832494800000000,  0.5208964300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3487542100000000,  0.4167505200000000,  0.0208964300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6512457900000000,  0.9167505200000000,  0.4791035700000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.9158597700000000,  0.5499674700000000,  0.8931399700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0841402300000000,  0.0499674700000000,  0.6068600300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.0841402300000000,  0.4500325300000000,  0.1068600300000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.9158597700000000,  0.9500325300000000,  0.3931399700000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.4346201600000000,  0.9035335400000000,  0.0854555400000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5653798400000000,  0.4035335400000000,  0.4145444600000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5653798400000000,  0.0964664600000000,  0.9145444600000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.4346201600000000,  0.5964664600000000,  0.5854555400000000 ]
  mass: 22.989769
- symbol: Al # 17
  coordinates: [  0.6840713400000000,  0.2833764700000000,  0.1645193000000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.3159286600000000,  0.7833764700000000,  0.3354807000000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.3159286600000000,  0.7166235300000000,  0.8354807000000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.6840713400000000,  0.2166235300000000,  0.6645193000000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.0945618900000000,  0.7906988900000000,  0.2703712400000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.9054381100000000,  0.2906988900000000,  0.2296287600000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.9054381100000000,  0.2093011100000000,  0.7296287600000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.0945618900000000,  0.7093011100000000,  0.7703712400000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.8122814000000000,  0.7584486100000000,  0.1717626800000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.1877186000000000,  0.2584486100000000,  0.3282373200000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.1877186000000000,  0.2415513900000000,  0.8282373200000001 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.8122814000000000,  0.7415513900000000,  0.6717626799999999 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.5897890700000000,  0.7601238900000000,  0.2405733200000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.4102109300000000,  0.2601238900000000,  0.2594266800000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.4102109300000000,  0.2398761100000000,  0.7594266800000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.5897890700000000,  0.7398761100000000,  0.7405733200000000 ]
  mass: 26.981539
- symbol: As # 33
  coordinates: [  0.9689290800000000,  0.9656808400000000,  0.1716818300000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.0310709200000000,  0.4656808400000000,  0.3283181700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.0310709200000000,  0.0343191600000000,  0.8283181700000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.9689290800000000,  0.5343191600000000,  0.6716818300000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.8390379400000000,  0.4473652000000000,  0.0846553200000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.1609620600000000,  0.9473652000000000,  0.4153446800000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.1609620600000000,  0.5526348000000000,  0.9153446800000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8390379400000000,  0.0526348000000000,  0.5846553200000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.6613191400000000,  0.9442292500000000,  0.1029603700000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.3386808600000000,  0.4442292500000000,  0.3970396300000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.3386808600000000,  0.0557707500000000,  0.8970396300000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.6613191400000000,  0.5557707500000000,  0.6029603700000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.7480308900000000,  0.8437357000000000,  0.8297357900000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.2519691100000000,  0.3437357000000000,  0.6702642100000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.2519691100000000,  0.1562643000000000,  0.1702642100000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.7480308900000000,  0.6562643000000000,  0.3297357900000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.5197897600000000,  0.4666688100000000,  0.1563378100000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.4802102400000000,  0.9666688100000000,  0.3436621900000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.4802102400000000,  0.5333311900000000,  0.8436621900000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.5197897600000000,  0.0333311900000000,  0.6563378100000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.7484172200000000,  0.2209937000000000,  0.8255779700000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.2515827800000000,  0.7209937000000000,  0.6744220300000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.2515827800000000,  0.7790063000000000,  0.1744220300000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.7484172200000000,  0.2790063000000000,  0.3255779700000000 ]
  mass: 74.921600
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