Materials id 4163 / Ca3Ti2O7 / bdt

Phonon band structure

../../_images/mp-4163-band.png

Phonon DOS

../../_images/mp-4163-dos.png

Thermal properties at constant volume

../../_images/mp-4163-tprops.png

POSCAR.yaml

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

lattice:
- [    19.2681334200000016,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.3864556099999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.4503704300000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3868753500000000,  0.5412857700000000,  0.7877613300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1131246500000000,  0.9587142300000000,  0.2877613300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3868753500000000,  0.4587142300000000,  0.2877613300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1131246500000000,  0.0412857700000000,  0.7877613300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4164673500000000,  0.0404195600000000,  0.7054094500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0835326500000000,  0.4595804400000000,  0.2054094500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4164673500000000,  0.9595804400000000,  0.2054094500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0835326500000000,  0.5404195600000000,  0.7054094500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3019082800000000,  0.1819527900000000,  0.9758105900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1980917200000000,  0.3180472100000000,  0.4758105900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.8253333800000000,  0.0152677000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.1746666200000000,  0.5152677000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1980917200000000,  0.6819527900000000,  0.9758105900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3019082800000000,  0.8180472100000000,  0.4758105900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8868753500000000,  0.0412857700000000,  0.7877613300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6131246500000000,  0.4587142300000000,  0.2877613300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8868753500000000,  0.9587142300000000,  0.2877613300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6131246500000000,  0.5412857700000000,  0.7877613300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9164673500000000,  0.5404195600000000,  0.7054094500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5835326500000000,  0.9595804400000000,  0.2054094500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9164673500000000,  0.4595804400000000,  0.2054094500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5835326500000000,  0.0404195600000000,  0.7054094500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8019082800000000,  0.6819527900000000,  0.9758105900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6980917200000000,  0.8180472100000000,  0.4758105900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.3253333800000000,  0.0152677000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.6746666200000000,  0.5152677000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6980917200000000,  0.1819527900000000,  0.9758105900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8019082800000000,  0.3180472100000000,  0.4758105900000000 ]
  mass: 15.999400
- symbol: Ca # 29
  coordinates: [  0.0000000000000000,  0.2547947200000000,  0.9583514100000000 ]
  mass: 40.078000
- symbol: Ca # 30
  coordinates: [  0.0000000000000000,  0.7452052800000000,  0.4583514100000000 ]
  mass: 40.078000
- symbol: Ca # 31
  coordinates: [  0.1876922100000000,  0.7415672300000000,  0.5419534400000000 ]
  mass: 40.078000
- symbol: Ca # 32
  coordinates: [  0.3123077900000000,  0.7584327700000000,  0.0419534400000000 ]
  mass: 40.078000
- symbol: Ca # 33
  coordinates: [  0.3123077900000000,  0.2415672300000000,  0.5419534400000000 ]
  mass: 40.078000
- symbol: Ca # 34
  coordinates: [  0.1876922100000000,  0.2584327700000000,  0.0419534400000000 ]
  mass: 40.078000
- symbol: Ca # 35
  coordinates: [  0.5000000000000000,  0.7547947200000000,  0.9583514100000000 ]
  mass: 40.078000
- symbol: Ca # 36
  coordinates: [  0.5000000000000000,  0.2452052800000000,  0.4583514100000000 ]
  mass: 40.078000
- symbol: Ca # 37
  coordinates: [  0.6876922100000000,  0.2415672300000000,  0.5419534400000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.8123077900000000,  0.2584327700000000,  0.0419534400000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.8123077900000000,  0.7415672300000000,  0.5419534400000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.6876922100000000,  0.7584327700000000,  0.0419534400000000 ]
  mass: 40.078000
- symbol: Ti # 41
  coordinates: [  0.0998514300000000,  0.2502676500000000,  0.5064556600000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.4001485700000000,  0.2497323500000000,  0.0064556600000000 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.0998514300000000,  0.7497323500000000,  0.0064556600000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.4001485700000000,  0.7502676500000000,  0.5064556600000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.5998514300000000,  0.7502676500000000,  0.5064556600000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.9001485700000000,  0.7497323500000000,  0.0064556600000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.5998514300000000,  0.2497323500000000,  0.0064556600000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.9001485700000000,  0.2502676500000000,  0.5064556600000000 ]
  mass: 47.867000
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

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