Materials id 555005 / Na3Mg2P5O16 / P2/c (13)

Phonon band structure

../../_images/mp-555005-band.png

Phonon DOS

../../_images/mp-555005-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555005-tprops.png

POSCAR.yaml

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

lattice:
- [     5.1948013000000000,     0.0000000000000000,     0.0029977900000000 ] # a
- [     0.0000000000000000,     6.8702477000000002,     0.0000000000000000 ] # b
- [    -0.0652524200000000,     0.0000000000000000,    18.6529535899999992 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.2515784200000000,  0.3513713600000000,  0.0323448200000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.5000000000000000,  0.9718045900000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.7484215800000000,  0.6486286400000000,  0.9676551799999999 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2515784200000000,  0.6486286400000000,  0.5323448200000001 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.5000000000000000,  0.0281954100000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7484215800000000,  0.3513713600000000,  0.4676551800000000 ]
  mass: 22.989769
- symbol: Mg # 7
  coordinates: [  0.2689320500000000,  0.8210181100000000,  0.0914719100000000 ]
  mass: 24.305000
- symbol: Mg # 8
  coordinates: [  0.7310679500000000,  0.8210181100000000,  0.4085280900000000 ]
  mass: 24.305000
- symbol: Mg # 9
  coordinates: [  0.7310679500000000,  0.1789818900000000,  0.9085280900000000 ]
  mass: 24.305000
- symbol: Mg # 10
  coordinates: [  0.2689320500000000,  0.1789818900000000,  0.5914719100000000 ]
  mass: 24.305000
- symbol: P  # 11
  coordinates: [  0.0000000000000000,  0.2588154500000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.0000000000000000,  0.7411845500000001,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.7574578900000000,  0.5254033000000000,  0.1296568200000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.2425421100000000,  0.5254033000000000,  0.3703431800000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.2277039000000000,  0.1205073100000000,  0.4168787400000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.2425421100000000,  0.4745967000000000,  0.8703431800000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.2277039000000000,  0.8794926900000000,  0.9168787400000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.7722961000000000,  0.8794926900000000,  0.5831212600000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.7574578900000000,  0.4745967000000000,  0.6296568200000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.7722961000000000,  0.1205073100000000,  0.0831212600000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.9646823000000000,  0.6021409400000000,  0.0804452600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0353177000000000,  0.3978590600000000,  0.9195547400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9646823000000000,  0.3978590600000000,  0.5804452600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2117119400000000,  0.2983252300000000,  0.3560605600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0353177000000000,  0.6021409400000000,  0.4195547400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1943588600000000,  0.4037019800000000,  0.7896813100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4841847600000000,  0.5678591600000000,  0.1085142500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4020713200000000,  0.0257609000000000,  0.8800501700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8384432000000001,  0.8523005400000000,  0.3020206800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6569288400000000,  0.7835622400000000,  0.5163885800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5979286800000000,  0.0257609000000000,  0.6199498300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4020713200000000,  0.9742391000000000,  0.3800501700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9488950200000000,  0.0620614500000000,  0.4266010300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8384432000000001,  0.1476994600000000,  0.8020206800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3430711600000000,  0.7835622400000000,  0.9836114200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5158152400000000,  0.5678591600000000,  0.3914857500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8056411400000000,  0.5962980200000000,  0.2103186900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0511049800000000,  0.0620614500000000,  0.0733989700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0511049800000000,  0.9379385500000000,  0.5733989700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8056411400000000,  0.4037019800000000,  0.7103186900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6569288400000000,  0.2164377600000000,  0.0163885800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1615568000000000,  0.8523005400000000,  0.1979793200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2117119400000000,  0.7016747700000000,  0.8560605600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5979286800000000,  0.9742391000000000,  0.1199498300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9488950200000000,  0.9379385500000000,  0.9266010300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5158152400000000,  0.4321408400000000,  0.8914857500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7882880600000000,  0.7016747700000000,  0.6439394400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4841847600000000,  0.4321408400000000,  0.6085142500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3430711600000000,  0.2164377600000000,  0.4836114200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7882880600000000,  0.2983252300000000,  0.1439394400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1943588600000000,  0.5962980200000000,  0.2896813100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1615568000000000,  0.1476994600000000,  0.6979793200000000 ]
  mass: 15.999400
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