Materials id 558114 / Sr4NbAlO8 / P2_1/c (14)

Phonon band structure

../../_images/mp-558114-band.png

Phonon DOS

../../_images/mp-558114-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558114-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1573206999999996,     0.0000000000000000,     0.0054673500000000 ] # a
- [     0.0000000000000000,     5.8270283599999999,     0.0000000000000000 ] # b
- [    -2.5592081900000001,     0.0000000000000000,    19.4994783600000012 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.4995939100000000,  0.2501670000000000,  0.1346349100000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.7119006400000000,  0.7200121800000000,  0.0462150800000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.0255342500000000,  0.7474137199999999,  0.4035518000000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.2880993600000000,  0.2200121800000000,  0.4537849200000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.5004060900000000,  0.7501670000000000,  0.3653650900000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.8625348800000000,  0.2889822500000000,  0.7909444799999999 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.7119006400000000,  0.7799878200000000,  0.5462150800000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.8625348800000000,  0.2110177500000000,  0.2909444800000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.4995939100000000,  0.2498330000000000,  0.6346349100000001 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.9744657500000000,  0.2525862800000000,  0.5964482000000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.5004060900000000,  0.7498330000000000,  0.8653650899999999 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.0255342500000000,  0.7525862800000001,  0.9035518000000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.2880993600000000,  0.2799878200000000,  0.9537849200000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.1374651200000000,  0.7889822500000000,  0.7090555200000001 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.9744657500000000,  0.2474137200000000,  0.0964482000000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.1374651200000000,  0.7110177500000000,  0.2090555200000000 ]
  mass: 87.620000
- symbol: Nb # 17
  coordinates: [  0.6611174200000000,  0.7397957900000000,  0.2109779500000000 ]
  mass: 92.906380
- symbol: Nb # 18
  coordinates: [  0.6611174200000000,  0.7602042100000000,  0.7109779500000000 ]
  mass: 92.906380
- symbol: Nb # 19
  coordinates: [  0.3388825800000000,  0.2602042100000000,  0.7890220500000000 ]
  mass: 92.906380
- symbol: Nb # 20
  coordinates: [  0.3388825800000000,  0.2397957900000000,  0.2890220500000000 ]
  mass: 92.906380
- symbol: Al # 21
  coordinates: [  0.7326904800000000,  0.2181496100000000,  0.9432247200000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.7326904800000000,  0.2818503900000000,  0.4432247200000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.2673095200000000,  0.7181496100000000,  0.5567752800000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.2673095200000000,  0.7818503900000000,  0.0567752800000000 ]
  mass: 26.981539
- symbol: O  # 25
  coordinates: [  0.9409271500000000,  0.1565705800000000,  0.4216475800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2485923400000000,  0.4161744000000000,  0.5568151900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5079944900000000,  0.4817342400000000,  0.7435175900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1778222200000000,  0.2784612600000000,  0.2041632300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4920055100000000,  0.9817342400000000,  0.7564824100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0590728500000000,  0.6565705800000000,  0.0783524200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2093218100000000,  0.4641335700000000,  0.3404170700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7906781899999999,  0.9641335700000000,  0.1595829300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6606201900000001,  0.3033470600000000,  0.0228733800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4510174200000000,  0.7943265100000000,  0.6249872900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2011051500000000,  0.5161051300000000,  0.8200470100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7514076600000000,  0.9161744000000001,  0.9431848100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2093218100000000,  0.0358664300000000,  0.8404170700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8221777800000000,  0.7215387400000000,  0.7958367700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4920055100000000,  0.5182657600000000,  0.2564824100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6606201900000001,  0.1966529400000000,  0.5228733800000001 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9409271500000000,  0.3434294200000000,  0.9216475800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2011051500000000,  0.9838948700000000,  0.3200470100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7514076600000000,  0.5838255999999999,  0.4431848100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5489825800000000,  0.2943265100000000,  0.8750127100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5489825800000000,  0.2056734900000000,  0.3750127100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7988948500000000,  0.0161051300000000,  0.6799529900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0590728500000000,  0.8434294200000000,  0.5783524200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2485923400000000,  0.0838256000000000,  0.0568151900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5079944900000000,  0.0182657600000000,  0.2435175900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3393798100000000,  0.8033470600000000,  0.4771266200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3393798100000000,  0.6966529400000000,  0.9771266199999999 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7906781899999999,  0.5358664300000000,  0.6595829300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7988948500000000,  0.4838948700000000,  0.1799529900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8221777800000000,  0.7784612600000000,  0.2958367700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4510174200000000,  0.7056734900000000,  0.1249872900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1778222200000000,  0.2215387400000000,  0.7041632300000000 ]
  mass: 15.999400
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

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