Materials id 15432 / K2Ga2As3 / P2_1/c (14)

Phonon band structure

../../_images/mp-15432-band.png

Phonon DOS

../../_images/mp-15432-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15432-tprops.png

POSCAR.yaml

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

lattice:
- [    13.7674313700000006,     0.0000000000000000,    -0.0094139100000000 ] # a
- [     0.0000000000000000,     6.6933610000000003,     0.0000000000000000 ] # b
- [    -0.0855309100000000,     0.0000000000000000,    15.6148662500000004 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1434118200000000,  0.0284048500000000,  0.9937488000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8565881800000000,  0.5284048500000000,  0.5062512000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.8565881800000000,  0.9715951500000000,  0.0062512000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.1434118200000000,  0.4715951500000000,  0.4937488000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.6538544700000000,  0.4510856800000000,  0.0200815200000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3461455300000000,  0.9510856800000000,  0.4799184800000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.3461455300000000,  0.5489143200000000,  0.9799184800000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.6538544700000000,  0.0489143200000000,  0.5200815200000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.9220157700000000,  0.4657979400000000,  0.1076587500000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0779842300000000,  0.9657979400000000,  0.3923412500000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0779842300000000,  0.5342020600000000,  0.8923412500000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.9220157700000000,  0.0342020600000000,  0.6076587500000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.4416168900000000,  0.0614528000000000,  0.9018065800000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5583831100000000,  0.5614528000000000,  0.5981934200000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.5583831100000000,  0.9385472000000000,  0.0981934200000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.4416168900000000,  0.4385472000000000,  0.4018065800000000 ]
  mass: 39.098300
- symbol: Ga # 17
  coordinates: [  0.6846522100000000,  0.7252701100000000,  0.8271233700000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.3153477900000000,  0.2252701100000000,  0.6728766300000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.3153477900000000,  0.2747298900000000,  0.1728766300000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.6846522100000000,  0.7747298900000000,  0.3271233700000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.0916246500000000,  0.2132872000000000,  0.7311134800000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.9083753500000000,  0.7132872000000000,  0.7688865200000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.9083753500000000,  0.7867128000000000,  0.2688865200000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.0916246500000000,  0.2867128000000000,  0.2311134800000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.8173880400000000,  0.2399882600000000,  0.8201271900000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.1826119600000000,  0.7399882600000000,  0.6798728100000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.1826119600000000,  0.7600117400000000,  0.1798728100000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.8173880400000000,  0.2600117400000000,  0.3201271900000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.5916851500000000,  0.2459061100000000,  0.7590698900000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.4083148500000000,  0.7459061100000000,  0.7409301100000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.4083148500000000,  0.7540938900000000,  0.2409301100000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.5916851500000000,  0.2540938900000000,  0.2590698900000000 ]
  mass: 69.723000
- symbol: As # 33
  coordinates: [  0.9703549100000000,  0.0402554000000000,  0.8232163700000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.0296450900000000,  0.5402554000000001,  0.6767836300000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.0296450900000000,  0.9597445999999999,  0.1767836300000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.9703549100000000,  0.4597446000000000,  0.3232163700000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.8347380900000000,  0.5563336800000001,  0.8981506100000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.1652619100000000,  0.0563336800000000,  0.6018493900000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.1652619100000000,  0.4436663200000000,  0.1018493900000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8347380900000000,  0.9436663199999999,  0.3981506100000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.6713189400000000,  0.0666334900000000,  0.8818003100000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.3286810600000000,  0.5666334900000000,  0.6181996900000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.3286810600000000,  0.9333665100000000,  0.1181996900000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.6713189400000000,  0.4333665100000000,  0.3818003100000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.7464446700000000,  0.1617473500000000,  0.1778730900000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.2535553300000000,  0.6617473500000000,  0.3221269100000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.2535553300000000,  0.8382526500000000,  0.8221269100000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.7464446700000000,  0.3382526500000000,  0.6778730900000000 ]
  mass: 74.921600
- symbol: As # 49
  coordinates: [  0.5251541700000000,  0.5474970200000000,  0.8339029200000000 ]
  mass: 74.921600
- symbol: As # 50
  coordinates: [  0.4748458300000000,  0.0474970200000000,  0.6660970800000000 ]
  mass: 74.921600
- symbol: As # 51
  coordinates: [  0.4748458300000000,  0.4525029800000000,  0.1660970800000000 ]
  mass: 74.921600
- symbol: As # 52
  coordinates: [  0.5251541700000000,  0.9525029800000000,  0.3339029200000000 ]
  mass: 74.921600
- symbol: As # 53
  coordinates: [  0.7546938600000000,  0.7922011100000000,  0.1820580700000000 ]
  mass: 74.921600
- symbol: As # 54
  coordinates: [  0.2453061400000000,  0.2922011100000000,  0.3179419300000000 ]
  mass: 74.921600
- symbol: As # 55
  coordinates: [  0.2453061400000000,  0.2077988900000000,  0.8179419300000000 ]
  mass: 74.921600
- symbol: As # 56
  coordinates: [  0.7546938600000000,  0.7077988900000000,  0.6820580700000000 ]
  mass: 74.921600
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

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