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HgAsS2Br

Alexandria ALEX

Alex-ID: agm005010339 · Space group: P2_1/m (#11)

Basic Information

Formula
HgAsS2Br
Alex-ID
agm005010339
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.35
ų
Cell a
5.1745
Å
Cell b
6.8746
Å
Cell c
8.6331
Å
α angle
93.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAsS2Br
Hg
2.00 · 20.0%
As
2.00 · 20.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.4605
eV/atom
Corrected total energy
-34.4814
eV
Raw total energy
-31.8275
eV

Electronic Structure

Indirect band gap
1.7382
eV
Direct band gap
1.7487
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_31_spg11

Decomposition

Hg3(SBr)2 AsSBr As2S3

Computed at

2022-08-04 21:13:52.098754

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: agm005010339).

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 agm005010339
data_agm005010339
_cell_length_a     5.17447
_cell_length_b     6.87459
_cell_length_c     8.63306
_cell_angle_alpha  93.99272
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.35327
_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 0.25000 0.73917 0.99578 1.00000
  Hg2 Hg 0.75000 0.26083 0.00422 1.00000
  As1 As 0.25000 0.62299 0.40847 1.00000
  As2 As 0.75000 0.37701 0.59153 1.00000
  S1 S 0.75000 0.65438 0.47017 1.00000
  S2 S 0.25000 0.34562 0.52983 1.00000
  S3 S 0.75000 0.52483 0.83716 1.00000
  S4 S 0.25000 0.47517 0.16284 1.00000
  Br1 Br 0.25000 0.00845 0.81359 1.00000
  Br2 Br 0.75000 0.99155 0.18641 1.00000
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