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VHg(AsO4)2

Alexandria ALEX

Alex-ID: agm004884976 · Space group: R-3 (#148)

Basic Information

Formula
VHg(AsO4)2
Alex-ID
agm004884976
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
169.84
ų
Cell a
4.9166
Å
Cell b
4.9166
Å
Cell c
8.5952
Å
α angle
73.38
°
β angle
73.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHg(AsO4)2
V
1.00 · 8.3%
Hg
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-1.5613
eV/atom
Corrected total energy
-77.1803
eV
Raw total energy
-69.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.1029
Total magnetisation
0.4120
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Hg(AsO3)2 HgAsO3 V2AsO6 V4O9

Computed at

2023-01-07 05:59:06.811194

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: agm004884976).

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 agm004884976
data_agm004884976
_cell_length_a     4.91658
_cell_length_b     4.91658
_cell_length_c     8.59518
_cell_angle_alpha  73.38091
_cell_angle_beta   73.38091
_cell_angle_gamma  60.00000
_cell_volume       169.83762
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  As1 As 0.26255 0.26255 0.21235 1.00000
  As2 As 0.73745 0.73745 0.78765 1.00000
  O1 O 0.19261 0.19261 0.42217 1.00000
  O2 O 0.63185 0.25724 0.13863 1.00000
  O3 O 0.80739 0.80739 0.57783 1.00000
  O4 O 0.97228 0.63185 0.13863 1.00000
  O5 O 0.02772 0.36815 0.86137 1.00000
  O6 O 0.25724 0.97228 0.13863 1.00000
  O7 O 0.74276 0.02772 0.86137 1.00000
  O8 O 0.36815 0.74276 0.86137 1.00000
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