Materials id 5409 / Y4Al2O9 / bdt

Phonon band structure

../../_images/mp-5409-band.png

Phonon DOS

../../_images/mp-5409-dos.png

Thermal properties at constant volume

../../_images/mp-5409-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3280489400000004,     0.0000000000000000,     0.0033291700000000 ] # a
- [     0.0000000000000000,    10.4303629000000004,     0.0000000000000000 ] # b
- [    -3.5123483400000000,     0.0000000000000000,    10.5353522399999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5640045100000000,  0.4925428000000000,  0.8923682600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4359954900000000,  0.9925427999999999,  0.6076317400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4359954900000000,  0.5074572000000001,  0.1076317400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5640045100000000,  0.0074572000000000,  0.3923682600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0782160700000000,  0.5066277400000000,  0.8936161200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9217839300000000,  0.0066277400000000,  0.6063838800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9217839300000000,  0.4933722600000000,  0.1063838800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0782160700000000,  0.9933722600000000,  0.3936161200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6964653600000000,  0.4831403000000000,  0.6620686600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3035346400000000,  0.9831403000000000,  0.8379313400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3035346400000000,  0.5168597000000000,  0.3379313400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6964653600000000,  0.0168597000000000,  0.1620686600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6366007800000000,  0.2685109500000000,  0.4601185900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3633992200000000,  0.7685109500000000,  0.0398814100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2120266800000000,  0.4848782800000000,  0.6533420500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3633992200000000,  0.7314890500000000,  0.5398814100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4326639000000000,  0.2592139800000000,  0.6150881900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5673361000000000,  0.7592139800000000,  0.8849118100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5673361000000000,  0.7407860200000000,  0.3849118100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4326639000000000,  0.2407860200000000,  0.1150881900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0715570200000000,  0.2653522700000000,  0.4791443100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9284429800000000,  0.7653522699999999,  0.0208556900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9284429800000000,  0.7346477300000001,  0.5208556900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0715570200000000,  0.2346477300000000,  0.9791443100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7897174600000000,  0.2371771300000000,  0.7474458899999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2102825400000000,  0.7371771300000000,  0.7525541100000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2102825400000000,  0.7628228700000000,  0.2525541100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7897174600000000,  0.2628228700000000,  0.2474458900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2310739200000000,  0.2391258500000000,  0.7693627900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7689260800000000,  0.7391258500000000,  0.7306372100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7689260800000000,  0.7608741500000000,  0.2306372100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2310739200000000,  0.2608741500000000,  0.2693627900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2120266800000000,  0.0151217200000000,  0.1533420500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7879733200000000,  0.5151217200000000,  0.3466579500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7879733200000000,  0.9848782800000000,  0.8466579500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6366007800000000,  0.2314890500000000,  0.9601185900000000 ]
  mass: 15.999400
- symbol: Al # 37
  coordinates: [  0.6545066600000000,  0.3230962900000000,  0.6127881900000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.3454933400000000,  0.8230962900000000,  0.8872118100000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.3454933400000000,  0.6769037100000000,  0.3872118100000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.6545066600000000,  0.1769037100000000,  0.1127881900000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.2154070500000000,  0.3208754900000000,  0.6270685700000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.7845929500000000,  0.8208754900000000,  0.8729314300000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.7845929500000000,  0.6791245100000000,  0.3729314300000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.2154070500000000,  0.1791245100000000,  0.1270685700000000 ]
  mass: 26.981539
- symbol: Y  # 45
  coordinates: [  0.8372328000000000,  0.3798123900000000,  0.9143844800000001 ]
  mass: 88.905850
- symbol: Y  # 46
  coordinates: [  0.1627672000000000,  0.8798123900000000,  0.5856155199999999 ]
  mass: 88.905850
- symbol: Y  # 47
  coordinates: [  0.1627672000000000,  0.6201876100000000,  0.0856155200000000 ]
  mass: 88.905850
- symbol: Y  # 48
  coordinates: [  0.8372328000000000,  0.1201876100000000,  0.4143844800000000 ]
  mass: 88.905850
- symbol: Y  # 49
  coordinates: [  0.3395158300000000,  0.3732966600000000,  0.9379675700000000 ]
  mass: 88.905850
- symbol: Y  # 50
  coordinates: [  0.6604841700000000,  0.8732966599999999,  0.5620324300000000 ]
  mass: 88.905850
- symbol: Y  # 51
  coordinates: [  0.6604841700000000,  0.6267033400000001,  0.0620324300000000 ]
  mass: 88.905850
- symbol: Y  # 52
  coordinates: [  0.3395158300000000,  0.1267033400000000,  0.4379675700000000 ]
  mass: 88.905850
- symbol: Y  # 53
  coordinates: [  0.0225750400000000,  0.4036262700000000,  0.3055249000000000 ]
  mass: 88.905850
- symbol: Y  # 54
  coordinates: [  0.9774249600000000,  0.9036262700000000,  0.1944751000000000 ]
  mass: 88.905850
- symbol: Y  # 55
  coordinates: [  0.9774249600000000,  0.5963737300000000,  0.6944751000000000 ]
  mass: 88.905850
- symbol: Y  # 56
  coordinates: [  0.0225750400000000,  0.0963737300000000,  0.8055249000000000 ]
  mass: 88.905850
- symbol: Y  # 57
  coordinates: [  0.5231564000000000,  0.3889611700000000,  0.2839314600000000 ]
  mass: 88.905850
- symbol: Y  # 58
  coordinates: [  0.4768436000000000,  0.8889611700000000,  0.2160685400000000 ]
  mass: 88.905850
- symbol: Y  # 59
  coordinates: [  0.4768436000000000,  0.6110388300000000,  0.7160685400000000 ]
  mass: 88.905850
- symbol: Y  # 60
  coordinates: [  0.5231564000000000,  0.1110388300000000,  0.7839314600000000 ]
  mass: 88.905850
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

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