Materials id 15503 / Ba4TiAs4 / P-43n (218)

Phonon band structure

../../_images/mp-15503-band.png

Phonon DOS

../../_images/mp-15503-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15503-tprops.png

POSCAR.yaml

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

lattice:
- [    13.4051440500000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4051440500000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.4051440500000005 ] # c
points:
- symbol: Ti # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 2
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 3
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 4
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 7
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: As # 9
  coordinates: [  0.6075514400000001,  0.8511797800000001,  0.1078983200000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.6488202199999999,  0.1075514400000000,  0.3921016800000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.8924485599999999,  0.6078983200000000,  0.6488202199999999 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.1075514400000000,  0.6078983200000000,  0.3511797800000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.6078983200000000,  0.6488202199999999,  0.8924485599999999 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.3921016800000000,  0.3511797800000000,  0.8924485599999999 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.8511797800000001,  0.8921016800000000,  0.3924485600000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.8511797800000001,  0.1078983200000000,  0.6075514400000001 ]
  mass: 74.921600
- symbol: As # 17
  coordinates: [  0.1488202200000000,  0.8921016800000000,  0.6075514400000001 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.3943085600000000,  0.3943085600000000,  0.3943085600000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.6075514400000001,  0.1488202200000000,  0.8921016800000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.6488202199999999,  0.8924485599999999,  0.6078983200000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.8921016800000000,  0.3924485600000000,  0.8511797800000001 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.3924485600000000,  0.8511797800000001,  0.8921016800000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.8921016800000000,  0.6075514400000001,  0.1488202200000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.1078983200000000,  0.3924485600000000,  0.1488202200000000 ]
  mass: 74.921600
- symbol: As # 25
  coordinates: [  0.3924485600000000,  0.1488202200000000,  0.1078983200000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.3921016800000000,  0.6488202199999999,  0.1075514400000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.6078983200000000,  0.3511797800000000,  0.1075514400000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.8924485599999999,  0.3921016800000000,  0.3511797800000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.1075514400000000,  0.3921016800000000,  0.6488202199999999 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.3511797800000000,  0.1075514400000000,  0.6078983200000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.3511797800000000,  0.8924485599999999,  0.3921016800000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.1488202200000000,  0.1078983200000000,  0.3924485600000000 ]
  mass: 74.921600
- symbol: As # 33
  coordinates: [  0.1056914400000000,  0.8943085600000000,  0.1056914400000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.1056914400000000,  0.1056914400000000,  0.8943085600000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.8943085600000000,  0.1056914400000000,  0.1056914400000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.6056914400000000,  0.6056914400000000,  0.3943085600000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.3943085600000000,  0.6056914400000000,  0.6056914400000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.6056914400000000,  0.3943085600000000,  0.6056914400000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.8943085600000000,  0.8943085600000000,  0.8943085600000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.1078983200000000,  0.6075514400000001,  0.8511797800000001 ]
  mass: 74.921600
- symbol: Ba # 41
  coordinates: [  0.1484592800000000,  0.1484592800000000,  0.1484592800000000 ]
  mass: 137.327000
- symbol: Ba # 42
  coordinates: [  0.3515407200000000,  0.6484592800000000,  0.3515407200000000 ]
  mass: 137.327000
- symbol: Ba # 43
  coordinates: [  0.6484592800000000,  0.3515407200000000,  0.3515407200000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.3515407200000000,  0.3515407200000000,  0.6484592800000000 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.1484592800000000,  0.8515407200000000,  0.8515407200000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.8515407200000000,  0.8515407200000000,  0.1484592800000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.8515407200000000,  0.1484592800000000,  0.8515407200000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.6484592800000000,  0.6484592800000000,  0.6484592800000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.9087294100000000,  0.8602748200000000,  0.6494002700000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.9087294100000000,  0.1397251800000000,  0.3505997300000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.8602748200000000,  0.6494002700000000,  0.9087294100000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.1397251800000000,  0.6494002700000000,  0.0912705900000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6494002700000000,  0.9087294100000000,  0.8602748200000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3505997300000000,  0.0912705900000000,  0.8602748200000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5912705900000000,  0.8505997300000000,  0.3602748200000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5912705900000000,  0.1494002700000000,  0.6397251800000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.4087294100000000,  0.8505997300000000,  0.6397251800000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.1494002700000000,  0.6397251800000000,  0.5912705900000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.6397251800000000,  0.4087294100000000,  0.8505997300000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.6397251800000000,  0.5912705900000000,  0.1494002700000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.8505997300000000,  0.3602748200000000,  0.5912705900000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.3602748200000000,  0.5912705900000000,  0.8505997300000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.8505997300000000,  0.6397251800000000,  0.4087294100000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.1494002700000000,  0.3602748200000000,  0.4087294100000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.3602748200000000,  0.4087294100000000,  0.1494002700000000 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.3505997300000000,  0.9087294100000000,  0.1397251800000000 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.6494002700000000,  0.0912705900000000,  0.1397251800000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.8602748200000000,  0.3505997300000000,  0.0912705900000000 ]
  mass: 137.327000
- symbol: Ba # 69
  coordinates: [  0.1397251800000000,  0.3505997300000000,  0.9087294100000000 ]
  mass: 137.327000
- symbol: Ba # 70
  coordinates: [  0.0912705900000000,  0.1397251800000000,  0.6494002700000000 ]
  mass: 137.327000
- symbol: Ba # 71
  coordinates: [  0.0912705900000000,  0.8602748200000000,  0.3505997300000000 ]
  mass: 137.327000
- symbol: Ba # 72
  coordinates: [  0.4087294100000000,  0.1494002700000000,  0.3602748200000000 ]
  mass: 137.327000
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

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