Materials id 583615 / K3In2As3 / Cmce (64)

Phonon band structure

../../_images/mp-583615-band.png

Phonon DOS

../../_images/mp-583615-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583615-tprops.png

POSCAR.yaml

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

lattice:
- [    19.7456936200000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.7703203099999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.8161577799999993 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1575958600000000,  0.7708165400000000,  0.6754974500000001 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1575958600000000,  0.7291834600000000,  0.1754974500000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.1575958600000000,  0.2291834600000000,  0.3245025500000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.1575958600000000,  0.2708165400000000,  0.8245025499999999 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.6514618300000000,  0.8612980300000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3424041400000000,  0.7708165400000000,  0.8245025499999999 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.0000000000000000,  0.3485381700000000,  0.1387019700000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.3424041400000000,  0.2708165400000000,  0.6754974500000001 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0000000000000000,  0.1514618300000000,  0.6387019700000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.3424041400000000,  0.2291834600000000,  0.1754974500000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0000000000000000,  0.8485381700000000,  0.3612980300000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.3424041400000000,  0.7291834600000000,  0.3245025500000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.6575958600000000,  0.2708165400000000,  0.6754974500000001 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.6575958600000000,  0.2291834600000000,  0.1754974500000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.6575958600000000,  0.7291834600000000,  0.3245025500000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.6575958600000000,  0.7708165400000000,  0.8245025499999999 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.5000000000000000,  0.1514618300000000,  0.8612980300000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.8424041400000000,  0.2708165400000000,  0.8245025499999999 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.5000000000000000,  0.8485381700000000,  0.1387019700000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.8424041400000000,  0.7708165400000000,  0.6754974500000001 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.5000000000000000,  0.6514618300000000,  0.6387019700000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.8424041400000000,  0.7291834600000000,  0.1754974500000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.5000000000000000,  0.3485381700000000,  0.3612980300000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.8424041400000000,  0.2291834600000000,  0.3245025500000000 ]
  mass: 39.098300
- symbol: In # 25
  coordinates: [  0.2607248500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 26
  coordinates: [  0.2392751500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 27
  coordinates: [  0.2607248500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 28
  coordinates: [  0.0833865500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 29
  coordinates: [  0.2392751500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 30
  coordinates: [  0.4166134500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 31
  coordinates: [  0.0833865500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 32
  coordinates: [  0.4166134500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 33
  coordinates: [  0.7607248500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 34
  coordinates: [  0.7392751500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 35
  coordinates: [  0.7607248500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 36
  coordinates: [  0.5833865499999999,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 37
  coordinates: [  0.7392751500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 38
  coordinates: [  0.9166134500000001,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 39
  coordinates: [  0.5833865499999999,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 40
  coordinates: [  0.9166134500000001,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: As # 41
  coordinates: [  0.1738295400000000,  0.2259340300000000,  0.0981638000000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.0000000000000000,  0.6613782400000000,  0.6195586100000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.3261704600000000,  0.7259340300000000,  0.0981638000000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.1738295400000000,  0.7740659700000000,  0.9018362000000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.3261704600000000,  0.2740659700000000,  0.9018362000000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.3261704600000000,  0.7740659700000000,  0.5981638000000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.1738295400000000,  0.7259340300000000,  0.4018362000000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.0000000000000000,  0.1613782400000000,  0.8804413900000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.1738295400000000,  0.2740659700000000,  0.5981638000000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.0000000000000000,  0.8386217600000000,  0.1195586100000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.0000000000000000,  0.3386217600000000,  0.3804413900000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.3261704600000000,  0.2259340300000000,  0.4018362000000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.6738295399999999,  0.7259340300000000,  0.0981638000000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.5000000000000000,  0.1613782400000000,  0.6195586100000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.8261704600000001,  0.2259340300000000,  0.0981638000000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.6738295399999999,  0.2740659700000000,  0.9018362000000000 ]
  mass: 74.921600
- symbol: As # 57
  coordinates: [  0.8261704600000001,  0.7740659700000000,  0.9018362000000000 ]
  mass: 74.921600
- symbol: As # 58
  coordinates: [  0.8261704600000001,  0.2740659700000000,  0.5981638000000000 ]
  mass: 74.921600
- symbol: As # 59
  coordinates: [  0.6738295399999999,  0.2259340300000000,  0.4018362000000000 ]
  mass: 74.921600
- symbol: As # 60
  coordinates: [  0.5000000000000000,  0.6613782400000000,  0.8804413900000000 ]
  mass: 74.921600
- symbol: As # 61
  coordinates: [  0.6738295399999999,  0.7740659700000000,  0.5981638000000000 ]
  mass: 74.921600
- symbol: As # 62
  coordinates: [  0.5000000000000000,  0.3386217600000000,  0.1195586100000000 ]
  mass: 74.921600
- symbol: As # 63
  coordinates: [  0.5000000000000000,  0.8386217600000000,  0.3804413900000000 ]
  mass: 74.921600
- symbol: As # 64
  coordinates: [  0.8261704600000001,  0.7259340300000000,  0.4018362000000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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