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Hg3As2(HO4)2

Alexandria ALEX

Alex-ID: agm005222539 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Hg3As2(HO4)2
Alex-ID
agm005222539
Elements
4
Sites
30
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
459.33
ų
Cell a
8.0422
Å
Cell b
8.0422
Å
Cell c
9.6759
Å
α angle
59.68
°
β angle
59.68
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3As2(HO4)2
Hg
6.00 · 20.0%
As
4.00 · 13.3%
H
4.00 · 13.3%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.2600
eV/atom
Corrected total energy
-150.8529
eV
Raw total energy
-139.6163
eV

Electronic Structure

Indirect band gap
2.3733
eV
Direct band gap
2.4398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_36_spg15

Decomposition

HgAsO3 Hg3(AsO4)2 Hg3AsO4 H2O

Computed at

2023-05-14 02:12:41.882457

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: agm005222539).

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 agm005222539
data_agm005222539
_cell_length_a     8.04219
_cell_length_b     8.04219
_cell_length_c     9.67593
_cell_angle_alpha  59.68384
_cell_angle_beta   59.68384
_cell_angle_gamma  67.44167
_cell_volume       459.33485
_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 0.26480 0.60256 0.91819 1.00000
  Hg2 Hg 0.39744 0.73520 0.58181 1.00000
  Hg3 Hg 0.73520 0.39744 0.08181 1.00000
  Hg4 Hg 0.60256 0.26480 0.41819 1.00000
  Hg5 Hg 0.77631 0.22369 0.75000 1.00000
  Hg6 Hg 0.22369 0.77631 0.25000 1.00000
  As1 As 0.86364 0.72324 0.63933 1.00000
  As2 As 0.27676 0.13636 0.86067 1.00000
  As3 As 0.13636 0.27676 0.36067 1.00000
  As4 As 0.72324 0.86364 0.13933 1.00000
  H1 H 0.87401 0.80085 0.84240 1.00000
  H2 H 0.19915 0.12599 0.65760 1.00000
  H3 H 0.12599 0.19915 0.15760 1.00000
  H4 H 0.80085 0.87401 0.34240 1.00000
  O1 O 0.88832 0.86887 0.71259 1.00000
  O2 O 0.13113 0.11168 0.78741 1.00000
  O3 O 0.11168 0.13113 0.28741 1.00000
  O4 O 0.86887 0.88832 0.21259 1.00000
  O5 O 0.10070 0.63383 0.52076 1.00000
  O6 O 0.36617 0.89930 0.97924 1.00000
  O7 O 0.89930 0.36617 0.47924 1.00000
  O8 O 0.63383 0.10070 0.02076 1.00000
  O9 O 0.86557 0.72387 0.01942 1.00000
  O10 O 0.27613 0.13443 0.48058 1.00000
  O11 O 0.13443 0.27613 0.98058 1.00000
  O12 O 0.72387 0.86557 0.51942 1.00000
  O13 O 0.75988 0.52358 0.81196 1.00000
  O14 O 0.47642 0.24012 0.68804 1.00000
  O15 O 0.24012 0.47642 0.18804 1.00000
  O16 O 0.52358 0.75988 0.31196 1.00000
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