Materials id 7214 / Sr3CrN4 / Pbca (61)

Phonon band structure

../../_images/mp-7214-band.png

Phonon DOS

../../_images/mp-7214-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-7214-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4794014299999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.1616056100000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1139921899999994 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.7848610000000000,  0.3269507300000000,  0.2318164000000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.2848610000000000,  0.1730492700000000,  0.7681836000000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.7151390000000000,  0.6730492700000000,  0.7318164000000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.2151390000000000,  0.8269507300000000,  0.2681836000000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.2151390000000000,  0.6730492700000000,  0.7681836000000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.7151390000000000,  0.8269507300000000,  0.2318164000000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.2848610000000000,  0.3269507300000000,  0.2681836000000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.7848610000000000,  0.1730492700000000,  0.7318164000000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.8117423900000000,  0.0323574000000000,  0.4976768500000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.3117423900000000,  0.4676426000000000,  0.5023231500000001 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.6882576100000000,  0.9676426000000000,  0.9976768499999999 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.1882576100000000,  0.5323574000000000,  0.0023231500000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.1882576100000000,  0.9676426000000000,  0.5023231500000001 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.6882576100000000,  0.5323574000000000,  0.4976768500000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.3117423900000000,  0.0323574000000000,  0.0023231500000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.6199636100000000,  0.2793301800000000,  0.0008899700000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.5664594800000000,  0.4896568900000000,  0.1533558100000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.0664594800000000,  0.0103431100000000,  0.8466441900000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.9335405200000000,  0.5103431100000000,  0.6533558100000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.4335405200000000,  0.9896568900000000,  0.3466441900000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.4335405200000000,  0.5103431100000000,  0.8466441900000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.9335405200000000,  0.9896568900000000,  0.1533558100000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.0664594800000000,  0.4896568900000000,  0.3466441900000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.5664594800000000,  0.0103431100000000,  0.6533558100000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.6199636100000000,  0.2206698200000000,  0.5008899700000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.1199636100000000,  0.2793301800000000,  0.4991100300000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.8800363900000000,  0.7793301800000000,  0.0008899700000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.3800363900000000,  0.7206698200000000,  0.9991100300000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.3800363900000000,  0.7793301800000000,  0.4991100300000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.8800363900000000,  0.7206698200000000,  0.5008899700000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.1199636100000000,  0.2206698200000000,  0.9991100300000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.8117423900000000,  0.4676426000000000,  0.9976768499999999 ]
  mass: 14.006700
- symbol: Cr # 33
  coordinates: [  0.6946416700000000,  0.3888017300000000,  0.0983109700000000 ]
  mass: 51.996100
- symbol: Cr # 34
  coordinates: [  0.1946416700000000,  0.1111982700000000,  0.9016890300000000 ]
  mass: 51.996100
- symbol: Cr # 35
  coordinates: [  0.8053583300000000,  0.6111982700000000,  0.5983109700000000 ]
  mass: 51.996100
- symbol: Cr # 36
  coordinates: [  0.3053583300000000,  0.8888017300000000,  0.4016890300000000 ]
  mass: 51.996100
- symbol: Cr # 37
  coordinates: [  0.3053583300000000,  0.6111982700000000,  0.9016890300000000 ]
  mass: 51.996100
- symbol: Cr # 38
  coordinates: [  0.8053583300000000,  0.8888017300000000,  0.0983109700000000 ]
  mass: 51.996100
- symbol: Cr # 39
  coordinates: [  0.1946416700000000,  0.3888017300000000,  0.4016890300000000 ]
  mass: 51.996100
- symbol: Cr # 40
  coordinates: [  0.6946416700000000,  0.1111982700000000,  0.5983109700000000 ]
  mass: 51.996100
- symbol: Sr # 41
  coordinates: [  0.5282564500000000,  0.3938062300000000,  0.3714392800000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.1965490600000000,  0.3865879600000000,  0.7177582100000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.8034509399999999,  0.8865879600000000,  0.7822417900000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.3034509400000000,  0.6134120400000000,  0.2177582100000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.3034509400000000,  0.8865879600000000,  0.7177582100000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.8034509399999999,  0.6134120400000000,  0.2822417900000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.1965490600000000,  0.1134120400000000,  0.2177582100000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.6965490600000001,  0.3865879600000000,  0.7822417900000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.6965490600000001,  0.1134120400000000,  0.2822417900000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.0282564500000000,  0.1061937700000000,  0.6285607200000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.9717435500000000,  0.6061937700000000,  0.8714392800000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.4717435500000000,  0.8938062300000000,  0.1285607200000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.4717435500000000,  0.6061937700000000,  0.6285607200000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.9717435500000000,  0.8938062300000000,  0.3714392800000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.0282564500000000,  0.3938062300000000,  0.1285607200000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.5282564500000000,  0.1061937700000000,  0.8714392800000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.8714809300000000,  0.3551743400000000,  0.4735158700000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.3714809300000000,  0.1448256600000000,  0.5264841300000001 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.6285190700000000,  0.6448256600000000,  0.9735158699999999 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.1285190700000000,  0.8551743400000000,  0.0264841300000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.1285190700000000,  0.6448256600000000,  0.5264841300000001 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.6285190700000000,  0.8551743400000000,  0.4735158700000000 ]
  mass: 87.620000
- symbol: Sr # 63
  coordinates: [  0.3714809300000000,  0.3551743400000000,  0.0264841300000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.8714809300000000,  0.1448256600000000,  0.9735158699999999 ]
  mass: 87.620000
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