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HgAs2WO8

Alexandria ALEX

Alex-ID: agm004875007 · Space group: C2/m (#12)

Basic Information

Formula
HgAs2WO8
Alex-ID
agm004875007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.72
ų
Cell a
5.5908
Å
Cell b
8.7049
Å
Cell c
5.5485
Å
α angle
59.78
°
β angle
59.75
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAs2WO8
Hg
1.00 · 8.3%
As
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-1.5588
eV/atom
Corrected total energy
-80.9838
eV
Raw total energy
-71.0145
eV

Electronic Structure

Indirect band gap
1.3617
eV
Direct band gap
1.7018
eV
DOS at Fermi level
-0.0002
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_898_spg12

Decomposition

HgAsO3 Hg(AsO3)2 WO3 As2O3

Computed at

2023-01-01 22:25:13.530597

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004875007
data_agm004875007
_cell_length_a     5.59082
_cell_length_b     8.70486
_cell_length_c     5.54848
_cell_angle_alpha  59.77658
_cell_angle_beta   59.74722
_cell_angle_gamma  71.26859
_cell_volume       200.72139
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  As1 As 0.28485 0.22000 0.21031 1.00000
  As2 As 0.71515 0.78000 0.78969 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.89418 0.77256 0.43908 1.00000
  O2 O 0.69873 0.55570 0.04685 1.00000
  O3 O 0.10582 0.22744 0.56092 1.00000
  O4 O 0.30127 0.44430 0.95315 1.00000
  O5 O 0.60930 0.11482 0.16109 1.00000
  O6 O 0.39070 0.88518 0.83891 1.00000
  O7 O 0.11479 0.11482 0.16109 1.00000
  O8 O 0.88521 0.88518 0.83891 1.00000
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