Materials id 10409 / Ba4Nd2Cd3Se10 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-10409-band.png

Phonon DOS

../../_images/mp-10409-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10409-tprops.png

POSCAR.yaml

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

lattice:
- [     4.3368064700000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.6995119299999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    27.4235108300000014 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.0000000000000000,  0.0815351100000000,  0.3251669700000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.5000000000000000,  0.4184648900000000,  0.8251669700000001 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.0000000000000000,  0.0957295700000000,  0.1810295900000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.5000000000000000,  0.4042704300000000,  0.6810295900000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.0000000000000000,  0.1563064900000000,  0.4906365400000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.5000000000000000,  0.3436935100000000,  0.9906365400000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.0000000000000000,  0.1594041800000000,  0.0174451100000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.5000000000000000,  0.3405958200000000,  0.5174451100000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.0000000000000000,  0.2589192100000000,  0.7724695100000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.5000000000000000,  0.2410807900000000,  0.2724695100000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.0000000000000000,  0.2898068700000000,  0.3756195800000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.5000000000000000,  0.2101931300000000,  0.8756195800000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.0000000000000000,  0.2937238500000000,  0.1322502100000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.5000000000000000,  0.2062761500000000,  0.6322502100000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.0000000000000000,  0.4298479600000000,  0.2476445100000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.5000000000000000,  0.0701520400000000,  0.7476445100000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.0000000000000000,  0.4854160900000000,  0.4281207800000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.5000000000000000,  0.0145839100000000,  0.9281207800000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.5000000000000000,  0.0074106100000000,  0.5743466400000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.0000000000000000,  0.4925893900000000,  0.0743466400000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.5000000000000000,  0.5815351100000000,  0.3251669700000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0000000000000000,  0.9184648900000000,  0.8251669700000001 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.5000000000000000,  0.5957295700000000,  0.1810295900000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.0000000000000000,  0.9042704300000000,  0.6810295900000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.5000000000000000,  0.6563064900000000,  0.4906365400000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.0000000000000000,  0.8436935100000000,  0.9906365400000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5000000000000000,  0.6594041800000000,  0.0174451100000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0000000000000000,  0.8405958200000000,  0.5174451100000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.5000000000000000,  0.7589192100000000,  0.7724695100000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.0000000000000000,  0.7410807900000000,  0.2724695100000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.5000000000000000,  0.7898068700000000,  0.3756195800000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.0000000000000000,  0.7101931300000000,  0.8756195800000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.5000000000000000,  0.7937238500000000,  0.1322502100000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0000000000000000,  0.7062761500000000,  0.6322502100000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.5000000000000000,  0.9298479600000000,  0.2476445100000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0000000000000000,  0.5701520400000000,  0.7476445100000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5000000000000000,  0.9854160900000000,  0.4281207800000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0000000000000000,  0.5145839100000000,  0.9281207800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0000000000000000,  0.5074106100000000,  0.5743466400000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.5000000000000000,  0.9925893900000000,  0.0743466400000000 ]
  mass: 78.960000
- symbol: Cd # 41
  coordinates: [  0.0000000000000000,  0.2854061400000000,  0.2319525500000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.5000000000000000,  0.2145938600000000,  0.7319525500000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.0000000000000000,  0.3442566700000000,  0.4603882500000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.5000000000000000,  0.1557433300000000,  0.9603882500000001 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.0000000000000000,  0.3528691900000000,  0.0454841000000000 ]
  mass: 112.411000
- symbol: Cd # 46
  coordinates: [  0.5000000000000000,  0.1471308100000000,  0.5454841000000000 ]
  mass: 112.411000
- symbol: Cd # 47
  coordinates: [  0.5000000000000000,  0.7854061400000000,  0.2319525500000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.0000000000000000,  0.7145938600000000,  0.7319525500000000 ]
  mass: 112.411000
- symbol: Cd # 49
  coordinates: [  0.5000000000000000,  0.8442566700000000,  0.4603882500000000 ]
  mass: 112.411000
- symbol: Cd # 50
  coordinates: [  0.0000000000000000,  0.6557433300000000,  0.9603882500000001 ]
  mass: 112.411000
- symbol: Cd # 51
  coordinates: [  0.5000000000000000,  0.8528691900000001,  0.0454841000000000 ]
  mass: 112.411000
- symbol: Cd # 52
  coordinates: [  0.0000000000000000,  0.6471308099999999,  0.5454841000000000 ]
  mass: 112.411000
- symbol: Ba # 53
  coordinates: [  0.5000000000000000,  0.4069118500000000,  0.3387449200000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0000000000000000,  0.0930881500000000,  0.8387449200000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5000000000000000,  0.4255935500000000,  0.1579164400000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.0744064500000000,  0.6579164400000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.0000000000000000,  0.3326350900000000,  0.6079691699999999 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.5000000000000000,  0.1673649100000000,  0.1079691700000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.0000000000000000,  0.3339533500000000,  0.8937990800000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.1660466500000000,  0.3937990800000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.0000000000000000,  0.9069118500000000,  0.3387449200000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.5000000000000000,  0.5930881500000000,  0.8387449200000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.0000000000000000,  0.9255935500000000,  0.1579164400000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.5000000000000000,  0.5744064500000000,  0.6579164400000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.5000000000000000,  0.8326350900000000,  0.6079691699999999 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.0000000000000000,  0.6673649100000000,  0.1079691700000000 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.5000000000000000,  0.8339533500000000,  0.8937990800000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.0000000000000000,  0.6660466500000000,  0.3937990800000000 ]
  mass: 137.327000
- symbol: Nd # 69
  coordinates: [  0.5000000000000000,  0.4965456000000000,  0.4992545000000000 ]
  mass: 144.242000
- symbol: Nd # 70
  coordinates: [  0.0000000000000000,  0.0034544000000000,  0.9992545000000000 ]
  mass: 144.242000
- symbol: Nd # 71
  coordinates: [  0.0000000000000000,  0.4145912600000000,  0.7538915600000000 ]
  mass: 144.242000
- symbol: Nd # 72
  coordinates: [  0.5000000000000000,  0.0854087400000000,  0.2538915600000000 ]
  mass: 144.242000
- symbol: Nd # 73
  coordinates: [  0.0000000000000000,  0.9965456000000000,  0.4992545000000000 ]
  mass: 144.242000
- symbol: Nd # 74
  coordinates: [  0.5000000000000000,  0.5034544000000000,  0.9992545000000000 ]
  mass: 144.242000
- symbol: Nd # 75
  coordinates: [  0.5000000000000000,  0.9145912600000000,  0.7538915600000000 ]
  mass: 144.242000
- symbol: Nd # 76
  coordinates: [  0.0000000000000000,  0.5854087400000000,  0.2538915600000000 ]
  mass: 144.242000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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