Navigation

HEAS Data Platform · Materials Science Database

Hg4AsO5

Alexandria ALEX

Alex-ID: agm003659005 · Space group: I4/m (#87)

Basic Information

Formula
Hg4AsO5
Alex-ID
agm003659005
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
146.08
ų
Cell a
3.7950
Å
Cell b
6.4879
Å
Cell c
6.4879
Å
α angle
85.09
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4AsO5
Hg
4.00 · 40.0%
As
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.7553
eV/atom
Corrected total energy
-38.4370
eV
Raw total energy
-34.9256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_182_spg79

Decomposition

Hg3AsO4 HgO

Computed at

2022-04-07 16:09:04.740905

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: agm003659005).

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 agm003659005
data_agm003659005
_cell_length_a     3.79498
_cell_length_b     6.48786
_cell_length_c     6.48786
_cell_angle_alpha  85.09305
_cell_angle_beta   72.99421
_cell_angle_gamma  72.99421
_cell_volume       146.07576
_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 0.40379 0.43158 0.76289 1.00000
  Hg2 Hg 0.83537 0.76289 0.56842 1.00000
  Hg3 Hg 0.16668 0.23711 0.43158 1.00000
  Hg4 Hg 0.59826 0.56842 0.23711 1.00000
  As1 As 0.00104 1.00000 1.00000 1.00000
  O1 O 0.87641 0.30032 0.94891 1.00000
  O2 O 0.17674 0.94891 0.69968 1.00000
  O3 O 0.82532 0.05109 0.30032 1.00000
  O4 O 0.12565 0.69968 0.05109 1.00000
  O5 O 0.50105 0.00000 0.00000 1.00000
Get direct link