Materials id 571061 / Nb3Se10Cl3 / P2_1/m (11)

Phonon band structure

../../_images/mp-571061-band.png

Phonon DOS

../../_images/mp-571061-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571061-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3158053499999998,     0.0000000000000000,     0.0320366800000000 ] # a
- [     0.0000000000000000,    18.9873168800000016,     0.0000000000000000 ] # b
- [    -1.5170515200000001,     0.0000000000000000,    11.7443181100000000 ] # c
points:
- symbol: Nb # 1
  coordinates: [  0.6534900100000000,  0.8507614700000000,  0.6552387200000001 ]
  mass: 92.906380
- symbol: Nb # 2
  coordinates: [  0.2524176900000000,  0.4997764000000000,  0.2486297700000000 ]
  mass: 92.906380
- symbol: Nb # 3
  coordinates: [  0.7475823100000000,  0.5002236000000000,  0.7513702300000000 ]
  mass: 92.906380
- symbol: Nb # 4
  coordinates: [  0.3465099900000000,  0.1492385300000000,  0.3447612800000000 ]
  mass: 92.906380
- symbol: Nb # 5
  coordinates: [  0.6534900100000000,  0.6492385300000000,  0.6552387200000001 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.1638437100000000,  0.6490828199999999,  0.1522972300000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.7475823100000000,  0.9997764000000000,  0.7513702300000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.3465099900000000,  0.3507614700000000,  0.3447612800000000 ]
  mass: 92.906380
- symbol: Nb # 9
  coordinates: [  0.2524176900000000,  0.0002236000000000,  0.2486297700000000 ]
  mass: 92.906380
- symbol: Nb # 10
  coordinates: [  0.1638437100000000,  0.8509171800000001,  0.1522972300000000 ]
  mass: 92.906380
- symbol: Nb # 11
  coordinates: [  0.8361562900000000,  0.3509171800000000,  0.8477027700000000 ]
  mass: 92.906380
- symbol: Nb # 12
  coordinates: [  0.8361562900000000,  0.1490828200000000,  0.8477027700000000 ]
  mass: 92.906380
- symbol: Se # 13
  coordinates: [  0.5641744600000000,  0.0736767100000000,  0.2387384400000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.9421310600000000,  0.5374993600000000,  0.1231619100000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.9914422700000000,  0.9125101100000000,  0.3037993700000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.4257131700000000,  0.5703554000000000,  0.0959157000000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.5742868300000000,  0.4296446000000000,  0.9040843000000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.1241660800000000,  0.7500000000000000,  0.3075053600000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.0349805000000000,  0.0851519100000000,  0.3558558200000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.2240430800000000,  0.2500000000000000,  0.4791550900000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.9650195000000000,  0.9148480900000000,  0.6441441800000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0897919700000000,  0.2500000000000000,  0.2907166100000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.9102080299999999,  0.7500000000000000,  0.7092833900000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.2872289500000000,  0.4648845700000000,  0.4665946300000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9008517100000000,  0.7500000000000000,  0.1494413100000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.4614226000000000,  0.8881572800000000,  0.2869417700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.9421310600000000,  0.9625006400000000,  0.1231619100000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0085577300000000,  0.0874898900000000,  0.6962006300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2903058700000000,  0.1144444100000000,  0.1283266000000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.7096941300000000,  0.6144444100000001,  0.8716734000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0578689400000000,  0.0374993600000000,  0.8768380900000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.0578689400000000,  0.4625006400000000,  0.8768380900000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.4358255400000000,  0.5736767100000000,  0.7612615600000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.2903058700000000,  0.3855555900000000,  0.1283266000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.8758339200000000,  0.2500000000000000,  0.6924946400000001 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0085577300000000,  0.4125101100000000,  0.6962006300000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2872289500000000,  0.0351154300000000,  0.4665946300000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4257131700000000,  0.9296446000000000,  0.0959157000000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9650195000000000,  0.5851519100000000,  0.6441441800000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.7759569200000000,  0.7500000000000000,  0.5208449100000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.0991482900000000,  0.2500000000000000,  0.8505586900000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7096941300000000,  0.8855555899999999,  0.8716734000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.0349805000000000,  0.4148480900000000,  0.3558558200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.9914422700000000,  0.5874898900000000,  0.3037993700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.5385774000000000,  0.3881572800000000,  0.7130582300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5742868300000000,  0.0703554000000000,  0.9040843000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.7127710500000000,  0.5351154299999999,  0.5334053700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.7127710500000000,  0.9648845700000001,  0.5334053700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5385774000000000,  0.1118427200000000,  0.7130582300000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4358255400000000,  0.9263232900000000,  0.7612615600000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.5641744600000000,  0.4263232900000000,  0.2387384400000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.4614226000000000,  0.6118427200000000,  0.2869417700000000 ]
  mass: 78.960000
- symbol: Cl # 53
  coordinates: [  0.3764520800000000,  0.8470660200000000,  0.5076481400000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.0805168700000000,  0.8471294200000000,  0.9407791500000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.9194831300000000,  0.3471294200000000,  0.0592208500000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.6322135600000000,  0.2500000000000000,  0.9006848500000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.3764520800000000,  0.6529339800000000,  0.5076481400000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.6235479200000000,  0.3470660200000000,  0.4923518600000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.0805168700000000,  0.6528705800000000,  0.9407791500000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.6235479200000000,  0.1529339800000000,  0.4923518600000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.5261927800000000,  0.2500000000000000,  0.2696918400000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.9194831300000000,  0.1528705800000000,  0.0592208500000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.4738072200000000,  0.7500000000000000,  0.7303081600000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3677864400000000,  0.7500000000000000,  0.0993151500000000 ]
  mass: 35.453000
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