Materials id 561315 / Cs3AlGe2O7 / C2/c (15)

Phonon band structure

../../_images/mp-561315-band.png

Phonon DOS

../../_images/mp-561315-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561315-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6102080799999996,     0.0000000000000000,    -0.0221119500000000 ] # a
- [     0.0000000000000000,    17.1723291200000006,     0.0000000000000000 ] # b
- [    -4.5682836399999998,     0.0000000000000000,     6.1288336499999998 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7133624300000000,  0.6957413700000000,  0.7344528500000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.0000000000000000,  0.9884334200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.2133624300000000,  0.8042586300000000,  0.2344528500000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.5000000000000000,  0.5115665800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.2866375700000000,  0.6957413700000000,  0.7655471500000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.7866375700000000,  0.8042586300000000,  0.2655471500000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.2133624300000000,  0.1957413700000000,  0.7344528500000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.5000000000000000,  0.4884334200000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.7133624300000000,  0.3042586300000000,  0.2344528500000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.0000000000000000,  0.0115665800000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.7866375700000000,  0.1957413700000000,  0.7655471500000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.2866375700000000,  0.3042586300000000,  0.2655471500000000 ]
  mass: 132.905452
- symbol: Al # 13
  coordinates: [  0.0000000000000000,  0.5590744800000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.5000000000000000,  0.9409255200000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.5000000000000000,  0.0590744800000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.0000000000000000,  0.4409255200000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Ge # 17
  coordinates: [  0.3357286800000000,  0.9002603300000001,  0.7596182400000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.6642713200000000,  0.9002603300000001,  0.7403817600000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.8357286800000000,  0.5997396699999999,  0.2596182400000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.1642713200000000,  0.5997396699999999,  0.2403817600000000 ]
  mass: 72.640000
- symbol: Ge # 21
  coordinates: [  0.8357286800000000,  0.4002603300000000,  0.7596182400000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.1642713200000000,  0.4002603300000000,  0.7403817600000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.3357286800000000,  0.0997396700000000,  0.2596182400000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.6642713200000000,  0.0997396700000000,  0.2403817600000000 ]
  mass: 72.640000
- symbol: O  # 25
  coordinates: [  0.8395550700000000,  0.5026581200000000,  0.7340692599999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3395550700000000,  0.9973418800000000,  0.2340692600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6029154200000000,  0.8769805400000000,  0.4766266200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1604449300000000,  0.5026581200000000,  0.7659307400000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3644966000000000,  0.6367445900000001,  0.4444656200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8970845800000000,  0.6230194600000000,  0.5233733800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8644965999999999,  0.8632554099999999,  0.9444656200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1029154200000000,  0.6230194600000000,  0.9766266200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.6460808200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6604449300000000,  0.9973418800000000,  0.2659307400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6355034000000001,  0.6367445900000001,  0.0555343800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.8539191800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1355034000000000,  0.8632554099999999,  0.5555343800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3970845800000000,  0.8769805400000000,  0.0233733800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3395550700000000,  0.0026581200000000,  0.7340692599999999 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8395550700000000,  0.4973418800000000,  0.2340692600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1029154200000000,  0.3769805400000000,  0.4766266200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6604449300000000,  0.0026581200000000,  0.7659307400000001 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8644965999999999,  0.1367445900000000,  0.4444656200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3970845800000000,  0.1230194600000000,  0.5233733800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3644966000000000,  0.3632554100000000,  0.9444656200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6029154200000000,  0.1230194600000000,  0.9766266200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5000000000000000,  0.1460808200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1604449300000000,  0.4973418800000000,  0.2659307400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1355034000000000,  0.1367445900000000,  0.0555343800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0000000000000000,  0.3539191800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6355034000000001,  0.3632554100000000,  0.5555343800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8970845800000000,  0.3769805400000000,  0.0233733800000000 ]
  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

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