Materials id 8975 / Hg3(AsO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-8975-band.png

Phonon DOS

../../_images/mp-8975-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8975-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0728038000000009,     0.0000000000000000,    -0.0301349800000000 ] # a
- [     0.0000000000000000,    11.7841835800000005,     0.0000000000000000 ] # b
- [    -1.0706902500000000,     0.0000000000000000,     6.4639654799999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3704815200000000,  0.5516890300000000,  0.8773295900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6295184800000000,  0.0516890300000000,  0.6226704100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6295184800000000,  0.4483109700000000,  0.1226704100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3704815200000000,  0.9483109700000000,  0.3773295900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4130518500000000,  0.5579787899999999,  0.3184092700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5869481500000000,  0.0579787900000000,  0.1815907300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5869481500000000,  0.4420212100000000,  0.6815907300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4130518500000000,  0.9420212100000001,  0.8184092700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2837031200000000,  0.7296461700000000,  0.1270517100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7162968800000000,  0.2296461700000000,  0.3729482900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7162968800000000,  0.2703538300000000,  0.8729482900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2837031200000000,  0.7703538300000000,  0.6270517100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5498072800000000,  0.7066537700000000,  0.0799809000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4501927200000000,  0.2066537700000000,  0.4200191000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4501927200000000,  0.2933462300000000,  0.9200191000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5498072800000000,  0.7933462300000000,  0.5799809000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9813194900000000,  0.1893265700000000,  0.8210852199999999 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0186805100000000,  0.6893265700000000,  0.6789147800000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0186805100000000,  0.8106734300000000,  0.1789147800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9813194900000000,  0.3106734300000000,  0.3210852200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0460257400000000,  0.5364884300000000,  0.2307079500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9539742600000000,  0.0364884300000000,  0.2692920500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9539742600000000,  0.4635115700000000,  0.7692920500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0460257400000000,  0.9635115700000000,  0.7307079500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2240612700000000,  0.4179255500000000,  0.5173669800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7759387300000000,  0.9179255500000000,  0.9826330200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7759387300000000,  0.5820744500000000,  0.4826330200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2240612700000000,  0.0820744500000000,  0.0173669800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2056762100000000,  0.3501461900000000,  0.1319185000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7943237900000000,  0.8501461900000000,  0.3680815000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7943237900000000,  0.6498538100000000,  0.8680815000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2056762100000000,  0.1498538100000000,  0.6319185000000000 ]
  mass: 15.999400
- symbol: As # 33
  coordinates: [  0.4038531000000000,  0.6316472600000000,  0.0902871300000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.5961469000000000,  0.1316472600000000,  0.4097128700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.5961469000000000,  0.3683527400000000,  0.9097128700000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.4038531000000000,  0.8683527400000000,  0.5902871300000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.1045843000000000,  0.0976885500000000,  0.7988275800000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.8954157000000000,  0.5976885500000000,  0.7011724200000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.8954157000000000,  0.9023114500000000,  0.2011724200000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.1045843000000000,  0.4023114500000000,  0.2988275800000000 ]
  mass: 74.921600
- symbol: Hg # 41
  coordinates: [  0.1604602900000000,  0.8323943600000000,  0.9066683900000000 ]
  mass: 200.590000
- symbol: Hg # 42
  coordinates: [  0.8395397100000001,  0.3323943600000000,  0.5933316100000000 ]
  mass: 200.590000
- symbol: Hg # 43
  coordinates: [  0.8395397100000001,  0.1676056400000000,  0.0933316100000000 ]
  mass: 200.590000
- symbol: Hg # 44
  coordinates: [  0.1604602900000000,  0.6676056400000000,  0.4066683900000000 ]
  mass: 200.590000
- symbol: Hg # 45
  coordinates: [  0.2026188900000000,  0.1079973000000000,  0.3225704800000000 ]
  mass: 200.590000
- symbol: Hg # 46
  coordinates: [  0.7973811100000000,  0.6079973000000000,  0.1774295200000000 ]
  mass: 200.590000
- symbol: Hg # 47
  coordinates: [  0.7973811100000000,  0.8920027000000000,  0.6774295200000000 ]
  mass: 200.590000
- symbol: Hg # 48
  coordinates: [  0.2026188900000000,  0.3920027000000000,  0.8225704800000000 ]
  mass: 200.590000
- symbol: Hg # 49
  coordinates: [  0.5465611300000000,  0.8797546100000000,  0.1670562100000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.4534388700000000,  0.3797546100000000,  0.3329437900000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.4534388700000000,  0.1202453900000000,  0.8329437900000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.5465611300000000,  0.6202453900000000,  0.6670562100000000 ]
  mass: 200.590000
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