Materials id 15431 / Na2Ga2As3 / P2_1/c (14)

Phonon band structure

../../_images/mp-15431-band.png

Phonon DOS

../../_images/mp-15431-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15431-tprops.png

POSCAR.yaml

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

lattice:
- [    13.1127852899999997,     0.0000000000000000,     0.0206280200000000 ] # a
- [     0.0000000000000000,     6.6446424300000002,     0.0000000000000000 ] # b
- [    -0.0537254300000000,     0.0000000000000000,    14.3051590700000002 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.1397162000000000,  0.9570059800000000,  0.0118562200000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.8602838000000000,  0.4570059800000000,  0.4881437800000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.8602838000000000,  0.0429940200000000,  0.9881437800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1397162000000000,  0.5429940200000000,  0.5118562200000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6544976800000000,  0.5721371900000000,  0.9755505100000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3455023200000000,  0.0721371900000000,  0.5244494900000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3455023200000000,  0.4278628100000000,  0.0244494900000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6544976800000000,  0.9278628100000000,  0.4755505100000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.9171316300000000,  0.5447644900000000,  0.8902628400000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0828683700000000,  0.0447644900000000,  0.6097371600000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.0828683700000000,  0.4552355100000000,  0.1097371600000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.9171316300000000,  0.9552355100000000,  0.3902628400000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.4352013700000000,  0.9144630400000000,  0.0902488800000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5647986300000000,  0.4144630400000000,  0.4097511200000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5647986300000000,  0.0855369600000000,  0.9097511200000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.4352013700000000,  0.5855369600000000,  0.5902488800000000 ]
  mass: 22.989769
- symbol: Ga # 17
  coordinates: [  0.6825189200000000,  0.2766509500000000,  0.1588665100000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.3174810800000000,  0.7766509500000000,  0.3411334900000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.3174810800000000,  0.7233490500000000,  0.8411334900000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.6825189200000000,  0.2233490500000000,  0.6588665100000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.0907276500000000,  0.7806754100000000,  0.2718960700000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.9092723500000000,  0.2806754100000000,  0.2281039300000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.9092723500000000,  0.2193245900000000,  0.7281039300000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.0907276500000000,  0.7193245900000000,  0.7718960700000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.8142867300000000,  0.7549886000000000,  0.1681267700000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.1857132700000000,  0.2549886000000000,  0.3318732300000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.1857132700000000,  0.2450114000000000,  0.8318732300000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.8142867300000000,  0.7450114000000000,  0.6681267700000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.5873804700000000,  0.7580070100000000,  0.2416770900000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.4126195300000000,  0.2580070100000000,  0.2583229100000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.4126195300000000,  0.2419929900000000,  0.7583229100000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.5873804700000000,  0.7419929900000000,  0.7416770900000000 ]
  mass: 69.723000
- symbol: As # 33
  coordinates: [  0.9718003700000000,  0.9582564500000000,  0.1671741800000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.0281996300000000,  0.4582564500000000,  0.3328258200000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.0281996300000000,  0.0417435500000000,  0.8328258200000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.9718003700000000,  0.5417435500000000,  0.6671741800000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.8407919400000000,  0.4406017000000000,  0.0832402400000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.1592080600000000,  0.9406017000000000,  0.4167597600000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.1592080600000000,  0.5593983000000000,  0.9167597600000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8407919400000000,  0.0593983000000000,  0.5832402400000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.6603071600000000,  0.9351998800000000,  0.1010505000000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.3396928400000000,  0.4351998800000000,  0.3989495000000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.3396928400000000,  0.0648001200000000,  0.8989495000000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.6603071600000000,  0.5648001200000000,  0.6010505000000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.7493880200000000,  0.8427763000000000,  0.8266458900000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.2506119800000000,  0.3427763000000000,  0.6733541100000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.2506119800000000,  0.1572237000000000,  0.1733541100000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.7493880200000000,  0.6572237000000000,  0.3266458900000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.5200539300000000,  0.4664997900000000,  0.1544615400000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.4799460700000000,  0.9664997900000000,  0.3455384600000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.4799460700000000,  0.5335002100000000,  0.8455384600000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.5200539300000000,  0.0335002100000000,  0.6544615400000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.7485070500000000,  0.2170630500000000,  0.8203119100000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.2514929500000000,  0.7170630500000000,  0.6796880900000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.2514929500000000,  0.7829369500000000,  0.1796880900000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.7485070500000000,  0.2829369500000000,  0.3203119100000000 ]
  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.

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