Materials id 13602 / Cd3(AsO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-13602-band.png

Phonon DOS

../../_images/mp-13602-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13602-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2775280799999997,     0.0000000000000000,    -0.0115679500000000 ] # a
- [     0.0000000000000000,    12.0808475699999995,     0.0000000000000000 ] # b
- [    -0.9420726200000000,     0.0000000000000000,     6.5598863600000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5291314000000000,  0.5388418100000000,  0.7496633200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4708686000000000,  0.0388418100000000,  0.7503366800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4708686000000000,  0.4611581900000000,  0.2503366800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5291314000000000,  0.9611581900000000,  0.2496633200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7369177400000000,  0.4228934600000000,  0.0194057400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2630822600000000,  0.9228934600000001,  0.4805942600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2630822600000000,  0.5771065399999999,  0.9805942600000001 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7369177400000000,  0.0771065400000000,  0.5194057399999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7082503100000000,  0.3661215600000000,  0.6376958400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2917496900000000,  0.8661215600000000,  0.8623041600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2917496900000000,  0.6338784400000000,  0.3623041600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7082503100000000,  0.1338784400000000,  0.1376958400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4756642500000000,  0.3187559500000000,  0.8457357200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5243357500000000,  0.8187559500000000,  0.6542642800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5243357500000000,  0.6812440500000000,  0.1542642800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4756642500000000,  0.1812440500000000,  0.3457357200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1180720900000000,  0.4371284200000000,  0.6111377400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8819279100000000,  0.9371284200000000,  0.8888622600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8819279100000000,  0.5628715800000000,  0.3888622600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1180720900000000,  0.0628715800000000,  0.1111377400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0804514400000000,  0.0665774300000000,  0.6682013600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9195485600000000,  0.5665774300000000,  0.8317986400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9195485600000000,  0.9334225700000000,  0.3317986400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0804514400000000,  0.4334225700000000,  0.1682013600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9219019200000000,  0.2044632000000000,  0.9007439100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0780980800000000,  0.7044632000000000,  0.5992560900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0780980800000000,  0.7955368000000000,  0.0992560900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9219019200000000,  0.2955368000000000,  0.4007439100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2117745400000000,  0.2344369000000000,  0.8757369200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7882254600000000,  0.7344368999999999,  0.6242630800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7882254600000000,  0.7655631000000001,  0.1242630800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2117745400000000,  0.2655631000000000,  0.3757369200000000 ]
  mass: 15.999400
- symbol: As # 33
  coordinates: [  0.6066118300000000,  0.4123740900000000,  0.8138941000000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.3933881700000000,  0.9123740900000000,  0.6861059000000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.3933881700000000,  0.5876259100000000,  0.1861059000000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.6066118300000000,  0.0876259100000000,  0.3138941000000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.0811520100000000,  0.3635429300000000,  0.3916513600000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.9188479899999999,  0.8635429300000000,  0.1083486400000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.9188479899999999,  0.6364570700000000,  0.6083486400000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.0811520100000000,  0.1364570700000000,  0.8916513600000000 ]
  mass: 74.921600
- symbol: Cd # 41
  coordinates: [  0.3560946200000000,  0.3079280700000000,  0.1310592500000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.6439053800000000,  0.8079280700000000,  0.3689407500000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.6439053800000000,  0.6920719300000000,  0.8689407500000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.3560946200000000,  0.1920719300000000,  0.6310592500000000 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.7187172400000000,  0.4217474300000000,  0.3348842500000000 ]
  mass: 112.411000
- symbol: Cd # 46
  coordinates: [  0.2812827600000000,  0.9217474300000000,  0.1651157500000000 ]
  mass: 112.411000
- symbol: Cd # 47
  coordinates: [  0.2812827600000000,  0.5782525700000000,  0.6651157500000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.7187172400000000,  0.0782525700000000,  0.8348842500000000 ]
  mass: 112.411000
- symbol: Cd # 49
  coordinates: [  0.9483186800000000,  0.3833247500000000,  0.8448315900000000 ]
  mass: 112.411000
- symbol: Cd # 50
  coordinates: [  0.0516813200000000,  0.8833247500000000,  0.6551684100000000 ]
  mass: 112.411000
- symbol: Cd # 51
  coordinates: [  0.0516813200000000,  0.6166752500000000,  0.1551684100000000 ]
  mass: 112.411000
- symbol: Cd # 52
  coordinates: [  0.9483186800000000,  0.1166752500000000,  0.3448315900000000 ]
  mass: 112.411000
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

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