Materials id 14558 / Ba2Mg(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-14558-band.png

Phonon DOS

../../_images/mp-14558-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14558-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3106613800000000,     0.0000000000000000,    -0.0011316300000000 ] # a
- [     0.0000000000000000,     8.8451284700000006,     0.0000000000000000 ] # b
- [    -5.1686269800000000,     0.0000000000000000,    16.1705485799999984 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7876162100000000,  0.1111373300000000,  0.3338148200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2123837900000000,  0.6111373300000000,  0.1661851800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2123837900000000,  0.8888626700000000,  0.6661851800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7876162100000000,  0.3888626700000000,  0.8338148200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1880898900000000,  0.2733130400000000,  0.3332825500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8119101100000000,  0.7733130400000000,  0.1667174500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8119101100000000,  0.7266869600000000,  0.6667174500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1880898900000000,  0.2266869600000000,  0.8332825500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2570660600000000,  0.0267449700000000,  0.4123275700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7429339400000000,  0.5267449700000000,  0.0876724300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7429339400000000,  0.9732550300000000,  0.5876724300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2570660600000000,  0.4732550300000000,  0.9123275700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1033122800000000,  0.0260765400000000,  0.2559480200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8966877200000000,  0.5260765400000000,  0.2440519800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8966877200000000,  0.9739234600000000,  0.7440519799999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1033122800000000,  0.4739234600000000,  0.7559480200000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6009713900000000,  0.1395349300000000,  0.1233691600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3990286100000000,  0.6395349299999999,  0.3766308400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3990286100000000,  0.8604650700000001,  0.8766308400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6009713900000000,  0.3604650700000000,  0.6233691600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2686759200000000,  0.4162543100000000,  0.4846560100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7313240800000000,  0.9162543100000000,  0.0153439900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7313240800000000,  0.5837456900000000,  0.5153439900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2686759200000000,  0.0837456900000000,  0.9846560100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1147189800000000,  0.3032771100000000,  0.5995720700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8852810200000000,  0.8032771100000000,  0.9004279300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8852810200000000,  0.6967228900000000,  0.4004279300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1147189800000000,  0.1967228900000000,  0.0995720700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2671093900000000,  0.5677551700000000,  0.6141371799999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7328906100000000,  0.0677551700000000,  0.8858628200000001 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7328906100000000,  0.4322448300000000,  0.3858628200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2671093900000000,  0.9322448300000000,  0.1141371800000000 ]
  mass: 15.999400
- symbol: Mg # 33
  coordinates: [  0.0923836500000000,  0.0134091200000000,  0.8655792000000000 ]
  mass: 24.305000
- symbol: Mg # 34
  coordinates: [  0.9076163500000000,  0.5134091200000001,  0.6344208000000000 ]
  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.0923836500000000,  0.4865908800000000,  0.3655792000000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.9076163500000000,  0.9865908799999999,  0.1344208000000000 ]
  mass: 24.305000
- symbol: P  # 37
  coordinates: [  0.6873375500000000,  0.5877056700000000,  0.4221542000000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.0806938900000000,  0.1091870700000000,  0.3342034200000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.6873375500000000,  0.9122943300000000,  0.9221542000000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.3126624500000000,  0.4122943300000000,  0.5778458000000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.0806938900000000,  0.3908129300000000,  0.8342034200000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.9193061100000000,  0.8908129299999999,  0.6657965800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.9193061100000000,  0.6091870700000001,  0.1657965800000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.3126624500000000,  0.0877056700000000,  0.0778458000000000 ]
  mass: 30.973762
- symbol: Ba # 45
  coordinates: [  0.4721127600000000,  0.3422407800000000,  0.2287154400000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.5278872400000000,  0.8422407800000000,  0.2712845600000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.5278872400000000,  0.6577592200000000,  0.7712845600000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.4721127600000000,  0.1577592200000000,  0.7287154400000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.3225748500000000,  0.7950624800000000,  0.5202726600000001 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.6774251500000000,  0.2950624800000000,  0.9797273399999999 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.6774251500000000,  0.2049375200000000,  0.4797273400000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.3225748500000000,  0.7049375200000000,  0.0202726600000000 ]
  mass: 137.327000
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