Materials id 24142 / MgAlH4O2F5 / Imma (74)

Phonon band structure

../../_images/mp-24142-band.png

Phonon DOS

../../_images/mp-24142-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24142-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3384861499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.1247597899999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.4435230099999998 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.3421427100000000,  0.1399723800000000,  0.1334209800000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.1578572900000000,  0.8600276200000000,  0.6334209800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.1578572900000000,  0.1399723800000000,  0.3665790200000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.3421427100000000,  0.8600276200000000,  0.8665790200000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.3421427100000000,  0.3600276200000000,  0.1334209800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.3421427100000000,  0.6399723800000000,  0.8665790200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.1578572900000000,  0.3600276200000000,  0.3665790200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.1578572900000000,  0.6399723800000000,  0.6334209800000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.8421427100000000,  0.6399723800000000,  0.6334209800000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.6578572900000000,  0.3600276200000000,  0.1334209800000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.6578572900000000,  0.6399723800000000,  0.8665790200000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8421427100000000,  0.3600276200000000,  0.3665790200000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.8421427100000000,  0.8600276200000000,  0.6334209800000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8421427100000000,  0.1399723800000000,  0.3665790200000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.6578572900000000,  0.8600276200000000,  0.8665790200000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6578572900000000,  0.1399723800000000,  0.1334209800000000 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.1795092200000000,  0.7500000000000000,  0.5468261900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6795092200000000,  0.7500000000000000,  0.9531738100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8204907800000000,  0.7500000000000000,  0.5468261900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3204907800000000,  0.7500000000000000,  0.9531738100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6795092200000000,  0.2500000000000000,  0.0468261900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1795092200000000,  0.2500000000000000,  0.4531738100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3204907800000000,  0.2500000000000000,  0.0468261900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8204907800000000,  0.2500000000000000,  0.4531738100000000 ]
  mass: 15.999400
- symbol: F  # 25
  coordinates: [  0.3762219500000000,  0.0423345800000000,  0.6922857400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.9294400400000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.5705599600000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.3762219500000000,  0.9576654200000000,  0.3077142600000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.1237780500000000,  0.5423345800000000,  0.1922857400000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.1237780500000000,  0.9576654200000000,  0.1922857400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.3762219500000000,  0.5423345800000000,  0.3077142600000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1237780500000000,  0.4576654200000000,  0.8077142600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1237780500000000,  0.0423345800000000,  0.8077142600000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.3762219500000000,  0.4576654200000000,  0.6922857400000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.8762219500000000,  0.5423345800000000,  0.1922857400000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.4294400400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.0705599600000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8762219500000000,  0.4576654200000000,  0.8077142600000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.6237780500000000,  0.0423345800000000,  0.6922857400000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.6237780500000000,  0.4576654200000000,  0.6922857400000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.8762219500000000,  0.0423345800000000,  0.8077142600000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.6237780500000000,  0.9576654200000000,  0.3077142600000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.6237780500000000,  0.5423345800000000,  0.3077142600000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.8762219500000000,  0.9576654200000000,  0.1922857400000000 ]
  mass: 18.998403
- symbol: Mg # 45
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 46
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 47
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 48
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Al # 49
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
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