Materials id 6353 / Y2Si4CN6 / P2_1/c (14)

Phonon band structure

../../_images/mp-6353-band.png

Phonon DOS

../../_images/mp-6353-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6353-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9105521799999998,     0.0000000000000000,    -0.0002617200000000 ] # a
- [     0.0000000000000000,     9.9075375599999997,     0.0000000000000000 ] # b
- [    -5.8609161700000003,     0.0000000000000000,    10.3114222600000005 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.9748535900000000,  0.2089780100000000,  0.2467477300000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.0251464100000000,  0.7089780100000000,  0.2532522700000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.0251464100000000,  0.7910219900000000,  0.7532522699999999 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.9748535900000000,  0.2910219900000000,  0.7467477300000001 ]
  mass: 12.010700
- symbol: N  # 5
  coordinates: [  0.2984430700000000,  0.4467086800000000,  0.3644269200000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.7015569300000000,  0.9467086800000000,  0.1355730800000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.7015569300000000,  0.5532913200000000,  0.6355730800000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.2984430700000000,  0.0532913200000000,  0.8644269200000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.4788517200000000,  0.2380085800000000,  0.2529938400000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.5211482800000000,  0.7380085800000000,  0.2470061600000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.5211482800000000,  0.7619914200000000,  0.7470061600000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.4788517200000000,  0.2619914200000000,  0.7529938400000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.4943378700000000,  0.2093195400000000,  0.4987259400000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.5056621300000000,  0.7093195400000000,  0.0012740600000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.5056621300000000,  0.7906804600000000,  0.5012740600000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.4943378700000000,  0.2906804600000000,  0.9987259400000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.7552843100000000,  0.4654019500000000,  0.2769423600000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.2447156900000000,  0.9654019500000000,  0.2230576400000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.2447156900000000,  0.5345980500000000,  0.7230576399999999 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.7552843100000000,  0.0345980500000000,  0.7769423600000001 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.9417702600000000,  0.4562096400000000,  0.1008192800000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.0582297400000000,  0.9562096400000000,  0.3991807200000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.0582297400000000,  0.5437903600000000,  0.8991807200000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.9417702600000000,  0.0437903600000000,  0.6008192800000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.9615976600000000,  0.2129934600000000,  0.9905288900000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.0384023400000000,  0.7129934600000000,  0.5094711100000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.0384023400000000,  0.7870065400000000,  0.0094711100000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.9615976600000000,  0.2870065400000000,  0.4905288900000000 ]
  mass: 14.006700
- symbol: Si # 29
  coordinates: [  0.3213355400000000,  0.2726551300000000,  0.3408561300000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.6786644600000000,  0.7726551300000000,  0.1591438700000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.6786644600000000,  0.7273448700000000,  0.6591438700000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3213355400000000,  0.2273448700000000,  0.8408561300000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.7980130600000001,  0.2950165800000000,  0.3233327700000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.2019869400000000,  0.7950165800000000,  0.1766672300000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.2019869400000000,  0.7049834200000000,  0.6766672300000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.7980130600000001,  0.2049834200000000,  0.8233327700000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.8358565999999999,  0.2879298000000000,  0.0794276900000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.1641434000000000,  0.7879298000000000,  0.4205723100000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.1641434000000000,  0.7120702000000000,  0.9205723099999999 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.8358565999999999,  0.2120702000000000,  0.5794276900000001 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.9956891600000000,  0.0211323800000000,  0.2499324200000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.0043108400000000,  0.5211323800000000,  0.2500675800000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.0043108400000000,  0.9788676200000000,  0.7500675800000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.9956891600000000,  0.4788676200000000,  0.7499324200000000 ]
  mass: 28.085500
- symbol: Y  # 45
  coordinates: [  0.3446845500000000,  0.0874884000000000,  0.0816448700000000 ]
  mass: 88.905850
- symbol: Y  # 46
  coordinates: [  0.6553154500000000,  0.5874884000000000,  0.4183551300000000 ]
  mass: 88.905850
- symbol: Y  # 47
  coordinates: [  0.6553154500000000,  0.9125116000000000,  0.9183551300000000 ]
  mass: 88.905850
- symbol: Y  # 48
  coordinates: [  0.3446845500000000,  0.4125116000000000,  0.5816448700000000 ]
  mass: 88.905850
- symbol: Y  # 49
  coordinates: [  0.6705118600000000,  0.9337117100000000,  0.4053739800000000 ]
  mass: 88.905850
- symbol: Y  # 50
  coordinates: [  0.3294881400000000,  0.4337117100000000,  0.0946260200000000 ]
  mass: 88.905850
- symbol: Y  # 51
  coordinates: [  0.3294881400000000,  0.0662882900000000,  0.5946260200000000 ]
  mass: 88.905850
- symbol: Y  # 52
  coordinates: [  0.6705118600000000,  0.5662882900000000,  0.9053739800000000 ]
  mass: 88.905850
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