Materials id 23774 / K2LiAlH6 / R-3m (166)

Phonon band structure

../../_images/mp-23774-band.png

Phonon DOS

../../_images/mp-23774-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23774-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5572838200000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.7786419000000002,     4.8127489600000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    27.0838577200000010 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.1522270600000000,  0.3044541200000000,  0.0375399900000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.1522270600000000,  0.8477729400000000,  0.0375399900000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.6955458799999999,  0.8477729400000000,  0.0375399900000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.9711207900000000,  0.4855603900000000,  0.2957933400000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5144396100000000,  0.0288792100000000,  0.2957933400000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.5144396100000000,  0.4855603900000000,  0.2957933400000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.1878691800000000,  0.3757383600000000,  0.2063478900000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.1878691800000000,  0.8121308200000000,  0.2063478900000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4787974800000000,  0.5212025200000000,  0.1269854400000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.4787974800000000,  0.9575949700000000,  0.1269854400000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.0424050300000000,  0.5212025200000000,  0.1269854400000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.6242616400000000,  0.8121308200000000,  0.2063478900000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.8188937300000000,  0.6377874500000000,  0.3708733300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8188937300000000,  0.1811062700000000,  0.3708733300000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.3622125500000000,  0.1811062700000000,  0.3708733300000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6377874500000000,  0.8188937300000000,  0.6291266700000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.1811062700000000,  0.3622125500000000,  0.6291266700000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.1811062700000000,  0.8188937300000000,  0.6291266700000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.8545358500000000,  0.7090717000000000,  0.5396812300000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.8545358500000000,  0.1454641500000000,  0.5396812300000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.1454641500000000,  0.8545358500000000,  0.4603187700000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.1454641500000000,  0.2909283000000000,  0.4603187700000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.7090717000000000,  0.8545358500000000,  0.4603187700000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.2909283000000000,  0.1454641500000000,  0.5396812300000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.4855603900000000,  0.9711207900000000,  0.7042066600000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.4855603900000000,  0.5144396100000000,  0.7042066600000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.0288792100000000,  0.5144396100000000,  0.7042066600000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.3044541200000000,  0.1522270600000000,  0.9624600100000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.8477729400000000,  0.6955458799999999,  0.9624600100000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.8477729400000000,  0.1522270600000000,  0.9624600100000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.5212025200000000,  0.0424050300000000,  0.8730145600000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.5212025200000000,  0.4787974800000000,  0.8730145600000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.8121308200000000,  0.1878691800000000,  0.7936521100000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.8121308200000000,  0.6242616400000000,  0.7936521100000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.3757383600000000,  0.1878691800000000,  0.7936521100000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.9575949700000000,  0.4787974800000000,  0.8730145600000000 ]
  mass: 1.007940
- symbol: Li # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0744185400000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2589147900000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4077518700000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5922481300000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7410852100000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9255814600000000 ]
  mass: 6.941000
- symbol: Al # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: K  # 49
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1269214200000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2064119200000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2867608300000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0465725100000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4602547500000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5397452500000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6200941599999999 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3799058400000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7935880800000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8730785800000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9534274900000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7132391700000000 ]
  mass: 39.098300
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