Materials id 10299 / Ca4PdO6 / R-3c (167)

Phonon band structure

../../_images/mp-10299-band.png

Phonon DOS

../../_images/mp-10299-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10299-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2243129800000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.6121564900000003,     7.9884893799999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.1251195799999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9668118500000000,  0.8076971800000000,  0.6045016100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8408853300000000,  0.0331881500000000,  0.6045016100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1923028200000000,  0.1591146700000000,  0.6045016100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3665214800000000,  0.5075519900000000,  0.5621650500000001 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1410305100000000,  0.6334785200000000,  0.5621650500000001 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4924480100000000,  0.8589694900000000,  0.5621650500000001 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0331881500000000,  0.1923028200000000,  0.3954983900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1591146700000000,  0.9668118500000000,  0.3954983900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8076971800000000,  0.8408853300000000,  0.3954983900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6334785200000000,  0.4924480100000000,  0.4378349500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5075519900000000,  0.1410305100000000,  0.4378349500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8589694900000000,  0.3665214800000000,  0.4378349500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6334785200000000,  0.1410305100000000,  0.9378349499999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5075519900000000,  0.3665214800000000,  0.9378349499999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8589694900000000,  0.4924480100000000,  0.9378349499999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0331881500000000,  0.8408853300000000,  0.8954983900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8076971800000000,  0.9668118500000000,  0.8954983900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1591146700000000,  0.1923028200000000,  0.8954983900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6998548200000000,  0.5256361500000000,  0.7288317200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8257813400000000,  0.3001451800000000,  0.7288317200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4743638500000000,  0.1742186600000000,  0.7288317200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3001451800000000,  0.8257813400000000,  0.7711682800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1742186600000000,  0.4743638500000000,  0.7711682800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5256361500000000,  0.6998548200000000,  0.7711682800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3001451800000000,  0.4743638500000000,  0.2711682800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1742186600000000,  0.6998548200000000,  0.2711682800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5256361500000000,  0.8257813400000000,  0.2711682800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6998548200000000,  0.1742186600000000,  0.2288317200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4743638500000000,  0.3001451800000000,  0.2288317200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8257813400000000,  0.5256361500000000,  0.2288317200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3665214800000000,  0.8589694900000000,  0.0621650500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4924480100000000,  0.6334785200000000,  0.0621650500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1410305100000000,  0.5075519900000000,  0.0621650500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9668118500000000,  0.1591146700000000,  0.1045016100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8408853300000000,  0.8076971800000000,  0.1045016100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1923028200000000,  0.0331881500000000,  0.1045016100000000 ]
  mass: 15.999400
- symbol: Ca # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.3333333300000000,  0.3006001400000000,  0.4166666700000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.9672668000000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.6993998600000000,  0.0327332000000000,  0.4166666700000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.6666666700000000,  0.6993998600000000,  0.5833333300000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.0327332000000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.3006001400000000,  0.9672668000000000,  0.5833333300000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.0000000000000000,  0.6339334700000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.6339334700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.3660665300000000,  0.3660665300000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.3333333300000000,  0.0327332000000000,  0.9166666700000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.6993998600000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.9672668000000000,  0.3006001400000000,  0.9166666700000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.6666666700000000,  0.9672668000000000,  0.0833333300000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.3006001400000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.0327332000000000,  0.6993998600000000,  0.0833333300000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.0000000000000000,  0.3660665300000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.3660665300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.6339334700000000,  0.6339334700000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Pd # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 106.420000
- symbol: Pd # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 106.420000
- symbol: Pd # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 106.420000
- symbol: Pd # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 106.420000
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

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