Materials id 2804 / LaP2 / bdt

Phonon band structure

../../_images/mp-2804-band.png

Phonon DOS

../../_images/mp-2804-dos.png

Thermal properties at constant volume

../../_images/mp-2804-tprops.png

POSCAR.yaml

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

lattice:
- [    12.3714251999999991,     0.0000000000000000,     0.0039779800000000 ] # a
- [     0.0000000000000000,    13.8069243200000003,     0.0000000000000000 ] # b
- [    -6.1242531800000002,     0.0000000000000000,     6.2062779299999997 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.3376276100000000,  0.3844169700000000,  0.9058631700000001 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.3376276100000000,  0.6155830300000000,  0.4058631700000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.1812847600000000,  0.4677675100000000,  0.8942970900000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.1812847600000000,  0.5322324899999999,  0.3942970900000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.1616730000000000,  0.6284212000000000,  0.5898567500000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.1616730000000000,  0.3715788000000000,  0.0898567500000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.3350633600000000,  0.2539721200000000,  0.2540101900000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.3350633600000000,  0.7460278800000000,  0.7540101900000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.9375943400000000,  0.6334680800000000,  0.8021934100000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.9375943400000000,  0.3665319200000000,  0.3021934100000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.6912171900000000,  0.6270073000000000,  0.6001585800000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.6912171900000000,  0.3729927000000000,  0.1001585800000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.5734448599999999,  0.3782141000000000,  0.7569306700000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.5734448599999999,  0.6217859000000000,  0.2569306700000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.7671707400000000,  0.3710239200000000,  0.5443308600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.7671707400000000,  0.6289760800000000,  0.0443308600000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.8376276100000000,  0.8844169700000000,  0.9058631700000001 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8376276100000000,  0.1155830300000000,  0.4058631700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6812847600000000,  0.9677675100000001,  0.8942970900000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.6812847600000000,  0.0322324900000000,  0.3942970900000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.6616730000000000,  0.1284212000000000,  0.5898567500000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.6616730000000000,  0.8715788000000000,  0.0898567500000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8350633600000000,  0.7539721200000000,  0.2540101900000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.8350633600000000,  0.2460278800000000,  0.7540101900000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.4375943400000000,  0.1334680800000000,  0.8021934100000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.4375943400000000,  0.8665319200000000,  0.3021934100000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.1912171900000000,  0.1270073000000000,  0.6001585800000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.1912171900000000,  0.8729927000000000,  0.1001585800000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.0734448600000000,  0.8782141000000000,  0.7569306700000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.0734448600000000,  0.1217859000000000,  0.2569306700000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.2671707400000000,  0.8710239200000000,  0.5443308600000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.2671707400000000,  0.1289760800000000,  0.0443308600000000 ]
  mass: 30.973762
- symbol: La # 33
  coordinates: [  0.8693219300000000,  0.5385940299999999,  0.4430293100000000 ]
  mass: 138.905470
- symbol: La # 34
  coordinates: [  0.8693219300000000,  0.4614059700000000,  0.9430293100000000 ]
  mass: 138.905470
- symbol: La # 35
  coordinates: [  0.2499875000000000,  0.3091916600000000,  0.5006132599999999 ]
  mass: 138.905470
- symbol: La # 36
  coordinates: [  0.2499875000000000,  0.6908083400000000,  0.0006132600000000 ]
  mass: 138.905470
- symbol: La # 37
  coordinates: [  0.4735995300000000,  0.4566751400000000,  0.3526862300000000 ]
  mass: 138.905470
- symbol: La # 38
  coordinates: [  0.4735995300000000,  0.5433248600000000,  0.8526862300000000 ]
  mass: 138.905470
- symbol: La # 39
  coordinates: [  0.0484151900000000,  0.2727356400000000,  0.6977304700000000 ]
  mass: 138.905470
- symbol: La # 40
  coordinates: [  0.0484151900000000,  0.7272643600000001,  0.1977304700000000 ]
  mass: 138.905470
- symbol: La # 41
  coordinates: [  0.3693219300000000,  0.0385940300000000,  0.4430293100000000 ]
  mass: 138.905470
- symbol: La # 42
  coordinates: [  0.3693219300000000,  0.9614059700000001,  0.9430293100000000 ]
  mass: 138.905470
- symbol: La # 43
  coordinates: [  0.7499875000000000,  0.8091916600000000,  0.5006132599999999 ]
  mass: 138.905470
- symbol: La # 44
  coordinates: [  0.7499875000000000,  0.1908083400000000,  0.0006132600000000 ]
  mass: 138.905470
- symbol: La # 45
  coordinates: [  0.9735995300000000,  0.9566751400000000,  0.3526862300000000 ]
  mass: 138.905470
- symbol: La # 46
  coordinates: [  0.9735995300000000,  0.0433248600000000,  0.8526862300000000 ]
  mass: 138.905470
- symbol: La # 47
  coordinates: [  0.5484151900000001,  0.7727356399999999,  0.6977304700000000 ]
  mass: 138.905470
- symbol: La # 48
  coordinates: [  0.5484151900000001,  0.2272643600000000,  0.1977304700000000 ]
  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

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