Materials id 14555 / LaCd(BO2)5 / P2_1/c (14)

Phonon band structure

../../_images/mp-14555-band.png

Phonon DOS

../../_images/mp-14555-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14555-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7633965499999995,     0.0000000000000000,     0.0355715000000000 ] # a
- [     0.0000000000000000,     7.8982629900000001,     0.0000000000000000 ] # b
- [    -8.5548848599999996,     0.0000000000000000,     9.5910586799999997 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8382164100000000,  0.4221848200000000,  0.7554696400000001 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.9749850500000000,  0.8236757500000000,  0.4080814800000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.0250149500000000,  0.3236757500000000,  0.0919185200000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0250149500000000,  0.1763242500000000,  0.5919185200000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.9749850500000000,  0.6763242500000000,  0.9080814800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.6464708800000000,  0.1041448200000000,  0.9971320700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.3535291200000000,  0.6041448200000000,  0.5028679300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3535291200000000,  0.8958551800000000,  0.0028679300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6464708800000000,  0.3958551800000000,  0.4971320700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.1617835900000000,  0.9221848200000000,  0.7445303599999999 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.1617835900000000,  0.5778151800000000,  0.2445303600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8382164100000000,  0.0778151800000000,  0.2554696400000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.4170742900000000,  0.6733844100000000,  0.8995111200000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.5829257100000000,  0.1733844100000000,  0.6004888800000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.5829257100000000,  0.3266155900000000,  0.1004888800000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.4170742900000000,  0.8266155900000000,  0.3995111200000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.2249011300000000,  0.4702207000000000,  0.9435516700000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.7750988700000000,  0.9702207000000000,  0.5564483300000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.7750988700000000,  0.5297793000000000,  0.0564483300000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.2249011300000000,  0.0297793000000000,  0.4435516700000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.3044271400000000,  0.7871668500000000,  0.7742167800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0788397000000000,  0.3327276300000000,  0.5773642300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9211603000000000,  0.8327276300000001,  0.9226357700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9211603000000000,  0.6672723699999999,  0.4226357700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0788397000000000,  0.1672723700000000,  0.0773642300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3767091600000000,  0.5549744300000000,  0.6138330100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6232908400000000,  0.0549744300000000,  0.8861669900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6232908400000000,  0.4450255700000000,  0.3861669900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6955728600000000,  0.2871668500000000,  0.7257832200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3767091600000000,  0.9450255700000000,  0.1138330100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3044271400000000,  0.7128331500000000,  0.2742167800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6955728600000000,  0.2128331500000000,  0.2257832200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7937634099999999,  0.4656856300000000,  0.6259520800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2062365900000000,  0.9656856300000000,  0.8740479200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2062365900000000,  0.5343143700000000,  0.3740479200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7937634099999999,  0.0343143700000000,  0.1259520800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8112496200000000,  0.5773625300000000,  0.8048866400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1887503800000000,  0.0773625300000000,  0.6951133600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1887503800000000,  0.4226374700000000,  0.1951133600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8112496200000000,  0.9226374700000000,  0.3048866400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0477978000000000,  0.3594480300000000,  0.8583750600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9522022000000000,  0.8594480300000000,  0.6416249400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9522022000000000,  0.6405519700000000,  0.1416249400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0477978000000000,  0.1405519700000000,  0.3583750600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2792044200000000,  0.5296835200000000,  0.8614653600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7207955800000000,  0.0296835200000000,  0.6385346400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7207955800000000,  0.4703164800000000,  0.1385346400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2792044200000000,  0.9703164800000000,  0.3614653600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5963378499999999,  0.6098529600000000,  0.9225717700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4036621500000000,  0.1098529600000000,  0.5774282300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4036621500000000,  0.3901470400000000,  0.0774282300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1724125400000000,  0.8781974400000000,  0.4860573900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4776446600000000,  0.7685866200000000,  0.0196921700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5223553399999999,  0.2685866200000000,  0.4803078300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5223553399999999,  0.2314133800000000,  0.9803078300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4776446600000000,  0.7314133800000000,  0.5196921700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1724125400000000,  0.6218025600000000,  0.9860573900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8275874600000001,  0.1218025600000000,  0.5139426100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8275874600000001,  0.3781974400000000,  0.0139426100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5963378499999999,  0.8901470400000000,  0.4225717700000000 ]
  mass: 15.999400
- symbol: Cd # 61
  coordinates: [  0.0177550600000000,  0.5908890100000000,  0.6257098400000000 ]
  mass: 112.411000
- symbol: Cd # 62
  coordinates: [  0.9822449400000000,  0.0908890100000000,  0.8742901600000000 ]
  mass: 112.411000
- symbol: Cd # 63
  coordinates: [  0.9822449400000000,  0.4091109900000000,  0.3742901600000000 ]
  mass: 112.411000
- symbol: Cd # 64
  coordinates: [  0.0177550600000000,  0.9091109900000000,  0.1257098400000000 ]
  mass: 112.411000
- symbol: La # 65
  coordinates: [  0.5447170300000000,  0.8234937100000000,  0.7345636500000000 ]
  mass: 138.905470
- symbol: La # 66
  coordinates: [  0.4552829700000000,  0.3234937100000000,  0.7654363500000000 ]
  mass: 138.905470
- symbol: La # 67
  coordinates: [  0.4552829700000000,  0.1765062900000000,  0.2654363500000000 ]
  mass: 138.905470
- symbol: La # 68
  coordinates: [  0.5447170300000000,  0.6765062900000000,  0.2345636500000000 ]
  mass: 138.905470
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

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