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Hg2AsBr

Alexandria ALEX

Alex-ID: agm005690764 · Space group: Pmma (#51)

Basic Information

Formula
Hg2AsBr
Alex-ID
agm005690764
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
530.22
ų
Cell a
7.6598
Å
Cell b
9.5090
Å
Cell c
8.7012
Å
α angle
123.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2AsBr
Hg
8.00 · 50.0%
As
4.00 · 25.0%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-31.0249
eV
Raw total energy
-31.0249
eV

Electronic Structure

Indirect band gap
0.2036
eV
Direct band gap
0.2036
eV
DOS at Fermi level
0.9025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8656_spg51

Decomposition

Hg As HgBr

Computed at

2023-07-11 20:45:38.667233

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: agm005690764).

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 agm005690764
data_agm005690764
_cell_length_a     7.65976
_cell_length_b     9.50903
_cell_length_c     8.70118
_cell_angle_alpha  123.21555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.21957
_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 0.74997 0.68912 0.87637 1.00000
  Hg2 Hg 0.75003 0.18912 0.87637 1.00000
  Hg3 Hg 0.49985 0.74999 0.50006 1.00000
  Hg4 Hg 0.24997 0.81088 0.12363 1.00000
  Hg5 Hg 0.50015 0.25001 0.49994 1.00000
  Hg6 Hg 0.99985 0.75001 0.49994 1.00000
  Hg7 Hg 0.25003 0.31088 0.12363 1.00000
  Hg8 Hg 0.00015 0.24999 0.50006 1.00000
  As1 As 0.24990 0.63381 0.26892 1.00000
  As2 As 0.25010 0.13381 0.26892 1.00000
  As3 As 0.75010 0.36619 0.73108 1.00000
  As4 As 0.74990 0.86619 0.73108 1.00000
  Br1 Br 0.24939 0.12341 0.74679 1.00000
  Br2 Br 0.74939 0.37659 0.25320 1.00000
  Br3 Br 0.25061 0.62341 0.74679 1.00000
  Br4 Br 0.75061 0.87659 0.25321 1.00000
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