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HgAsCl

Alexandria ALEX

Alex-ID: agm005609747 · Space group: P2_1 (#4)

Basic Information

Formula
HgAsCl
Alex-ID
agm005609747
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
184.35
ų
Cell a
3.6942
Å
Cell b
6.4505
Å
Cell c
7.8835
Å
α angle
101.09
°
β angle
89.85
°
γ angle
90.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAsCl
Hg
2.00 · 33.3%
As
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.4998
eV/atom
Corrected total energy
-15.5277
eV
Raw total energy
-15.5277
eV

Electronic Structure

Indirect band gap
1.4503
eV
Direct band gap
1.4503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_576_spg11

Decomposition

As HgCl

Computed at

2023-06-17 04:51:30.382285

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: agm005609747).

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 agm005609747
data_agm005609747
_cell_length_a     3.69417
_cell_length_b     6.45050
_cell_length_c     7.88350
_cell_angle_alpha  101.08871
_cell_angle_beta   89.84583
_cell_angle_gamma  90.41325
_cell_volume       184.34586
_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 0.40242 0.92730 0.63355 1.00000
  Hg2 Hg 0.90172 0.49989 0.95716 1.00000
  As1 As 0.91770 0.57889 0.28757 1.00000
  As2 As 0.42102 0.84838 0.30316 1.00000
  Cl1 Cl 0.91620 0.98743 0.88432 1.00000
  Cl2 Cl 0.41558 0.43900 0.70639 1.00000
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