Materials id 6825 / Ho2Si4CN6 / P2_1/c (14)

Phonon band structure

../../_images/mp-6825-band.png

Phonon DOS

../../_images/mp-6825-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6825-tprops.png

POSCAR.yaml

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

lattice:
- [     5.8932823699999997,     0.0000000000000000,     0.0021715900000000 ] # a
- [     0.0000000000000000,     9.8900585799999998,     0.0000000000000000 ] # b
- [    -5.8422379299999996,     0.0000000000000000,    10.2811485200000003 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.0261344700000000,  0.2093641800000000,  0.7528964000000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.9738655300000000,  0.7093641800000000,  0.7471036000000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.9738655300000000,  0.7906358200000000,  0.2471036000000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.0261344700000000,  0.2906358200000000,  0.2528964000000000 ]
  mass: 12.010700
- symbol: N  # 5
  coordinates: [  0.7021560999999999,  0.4474473900000000,  0.6348708900000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.2978439000000000,  0.9474473900000000,  0.8651291100000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.2978439000000000,  0.5525526100000000,  0.3651291100000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.7021560999999999,  0.0525526100000000,  0.1348708900000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.5235335900000000,  0.2389550300000000,  0.7480698200000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.4764664100000000,  0.7389550300000000,  0.7519301800000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.4764664100000000,  0.7610449700000000,  0.2519301800000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.5235335900000000,  0.2610449700000000,  0.2480698200000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.5074713800000000,  0.2096136600000000,  0.5009313900000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.4925286200000000,  0.7096136600000000,  0.9990686100000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.4925286200000000,  0.7903863400000000,  0.4990686100000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.5074713800000000,  0.2903863400000000,  0.0009313900000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.2481702800000000,  0.4666381100000000,  0.7245997800000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.7518297200000000,  0.9666381100000000,  0.7754002200000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.7518297200000000,  0.5333618900000000,  0.2754002200000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.2481702800000000,  0.0333618900000000,  0.2245997800000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.0581005800000000,  0.4558205800000000,  0.8998639300000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.9418994200000000,  0.9558205800000000,  0.6001360700000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.9418994200000000,  0.5441794200000000,  0.1001360700000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.0581005800000000,  0.0441794200000000,  0.3998639300000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.0400572500000000,  0.2104037900000000,  0.0094211300000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.9599427500000000,  0.7104037900000000,  0.4905788700000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.9599427500000000,  0.7895962100000000,  0.9905788700000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.0400572500000000,  0.2895962100000000,  0.5094211300000000 ]
  mass: 14.006700
- symbol: Si # 29
  coordinates: [  0.6798955800000001,  0.2733751000000000,  0.6590908500000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.3201044200000000,  0.7733751000000000,  0.8409091500000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.3201044200000000,  0.7266249000000000,  0.3409091500000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.6798955800000001,  0.2266249000000000,  0.1590908500000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.2036491300000000,  0.2962276600000000,  0.6770073900000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.7963508700000000,  0.7962276600000000,  0.8229926100000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.7963508700000000,  0.7037723400000000,  0.3229926100000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.2036491300000000,  0.2037723400000000,  0.1770073900000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.1650017400000000,  0.2874825000000000,  0.9206505500000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.8349982600000000,  0.7874825000000000,  0.5793494500000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.8349982600000000,  0.7125175000000000,  0.0793494500000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.1650017400000000,  0.2125175000000000,  0.4206505500000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.0037256600000000,  0.0215257100000000,  0.7495432800000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.9962743400000000,  0.5215257100000000,  0.7504567200000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.9962743400000000,  0.9784742900000000,  0.2504567200000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.0037256600000000,  0.4784742900000000,  0.2495432800000000 ]
  mass: 28.085500
- symbol: Ho # 45
  coordinates: [  0.6547591200000000,  0.0876599600000000,  0.9176278600000000 ]
  mass: 164.930320
- symbol: Ho # 46
  coordinates: [  0.3452408800000000,  0.5876599600000000,  0.5823721400000000 ]
  mass: 164.930320
- symbol: Ho # 47
  coordinates: [  0.3452408800000000,  0.9123400400000000,  0.0823721400000000 ]
  mass: 164.930320
- symbol: Ho # 48
  coordinates: [  0.6547591200000000,  0.4123400400000000,  0.4176278600000000 ]
  mass: 164.930320
- symbol: Ho # 49
  coordinates: [  0.3292286800000000,  0.9329792400000000,  0.5943821100000000 ]
  mass: 164.930320
- symbol: Ho # 50
  coordinates: [  0.6707713199999999,  0.4329792400000000,  0.9056178900000000 ]
  mass: 164.930320
- symbol: Ho # 51
  coordinates: [  0.6707713199999999,  0.0670207600000000,  0.4056178900000000 ]
  mass: 164.930320
- symbol: Ho # 52
  coordinates: [  0.3292286800000000,  0.5670207600000000,  0.0943821100000000 ]
  mass: 164.930320
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