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HgAs2O

Alexandria ALEX

Alex-ID: agm002872098 · Space group: I-42d (#122)

Basic Information

Formula
HgAs2O
Alex-ID
agm002872098
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
167.85
ų
Cell a
4.9826
Å
Cell b
4.9826
Å
Cell c
7.6240
Å
α angle
70.93
°
β angle
70.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAs2O
As
4.00 · 50.0%
Hg
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5005
eV/atom
Formation energy
-0.1792
eV/atom
Corrected total energy
-30.6702
eV
Raw total energy
-29.2656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As2O3 Hg As

Computed at

2016-03-14 16:25:00

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: agm002872098).

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 agm002872098
data_agm002872098
_cell_length_a     4.98265
_cell_length_b     4.98265
_cell_length_c     7.62398
_cell_angle_alpha  70.92688
_cell_angle_beta   70.92688
_cell_angle_gamma  90.00000
_cell_volume       167.85495
_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
  As1 As 0.47893 0.12500 0.25000 1.00000
  As2 As 0.27107 0.62500 0.25000 1.00000
  As3 As 0.37500 0.52107 0.75000 1.00000
  As4 As 0.87500 0.72893 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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