Materials id 570158 / KRb3CdCl6 / R-3c (167)

Phonon band structure

../../_images/mp-570158-band.png

Phonon DOS

../../_images/mp-570158-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-570158-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4251342900000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.2125671499999999,    10.7604819400000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.1016147800000002 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 39.098300
- symbol: Rb # 7
  coordinates: [  0.9582417900000000,  0.2915751200000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.7084248800000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.3333333300000000,  0.0417582100000000,  0.4166666700000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.0417582100000000,  0.7084248800000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.6666666700000000,  0.9582417900000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.2915751200000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.6249084600000000,  0.6249084600000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.3750915400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.0000000000000000,  0.3750915400000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.7084248800000000,  0.0417582100000000,  0.9166666700000000 ]
  mass: 85.467800
- symbol: Rb # 17
  coordinates: [  0.3333333300000000,  0.2915751200000000,  0.9166666700000000 ]
  mass: 85.467800
- symbol: Rb # 18
  coordinates: [  0.9582417900000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 85.467800
- symbol: Rb # 19
  coordinates: [  0.2915751200000000,  0.9582417900000000,  0.0833333300000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.0417582100000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 85.467800
- symbol: Rb # 21
  coordinates: [  0.6666666700000000,  0.7084248800000000,  0.0833333300000000 ]
  mass: 85.467800
- symbol: Rb # 22
  coordinates: [  0.3750915400000000,  0.3750915400000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 23
  coordinates: [  0.0000000000000000,  0.6249084600000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 24
  coordinates: [  0.6249084600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Cd # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 112.411000
- symbol: Cd # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 112.411000
- symbol: Cd # 27
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 112.411000
- symbol: Cd # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 112.411000
- symbol: Cd # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 112.411000
- symbol: Cd # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 112.411000
- symbol: Cl # 31
  coordinates: [  0.5091127800000000,  0.3601777000000000,  0.4357799100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.6398223000000000,  0.1489350800000000,  0.4357799100000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.8510649200000000,  0.4908872200000000,  0.4357799100000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.9731556300000000,  0.1575538900000000,  0.6024465700000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.1843982600000000,  0.0268443700000000,  0.6024465700000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.8424461100000000,  0.8156017400000000,  0.6024465700000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.8156017400000000,  0.9731556300000000,  0.3975534300000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.0268443700000000,  0.8424461100000000,  0.3975534300000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.1575538900000000,  0.1843982600000000,  0.3975534300000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.3601777000000000,  0.8510649200000000,  0.5642200900000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.4908872200000000,  0.6398223000000000,  0.5642200900000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.1489350800000000,  0.5091127800000000,  0.5642200900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.1757794400000000,  0.6935110300000000,  0.7691132400000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.3064889700000000,  0.4822684100000000,  0.7691132400000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.5177315900000000,  0.8242205600000000,  0.7691132400000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.6398223000000000,  0.4908872200000000,  0.9357799100000000 ]
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- symbol: Cl # 47
  coordinates: [  0.8510649200000000,  0.3601777000000000,  0.9357799100000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.5091127800000000,  0.1489350800000000,  0.9357799100000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.4822684100000000,  0.3064889700000000,  0.7308867600000000 ]
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- symbol: Cl # 50
  coordinates: [  0.6935110300000000,  0.1757794400000000,  0.7308867600000000 ]
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- symbol: Cl # 51
  coordinates: [  0.8242205600000000,  0.5177315900000000,  0.7308867600000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.0268443700000000,  0.1843982600000000,  0.8975534300000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.1575538900000000,  0.9731556300000000,  0.8975534300000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.8156017400000000,  0.8424461100000000,  0.8975534300000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.8424461100000000,  0.0268443700000000,  0.1024465700000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.9731556300000000,  0.8156017400000000,  0.1024465700000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.1843982600000000,  0.1575538900000000,  0.1024465700000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.3064889700000000,  0.8242205600000000,  0.2691132400000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.5177315900000000,  0.6935110300000000,  0.2691132400000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.1757794400000000,  0.4822684100000000,  0.2691132400000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.1489350800000000,  0.6398223000000000,  0.0642200900000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.3601777000000000,  0.5091127800000000,  0.0642200900000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.4908872200000000,  0.8510649200000000,  0.0642200900000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.6935110300000000,  0.5177315900000000,  0.2308867600000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.8242205600000000,  0.3064889700000000,  0.2308867600000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.4822684100000000,  0.1757794400000000,  0.2308867600000000 ]
  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
- 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