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Hg3As2(SeBr4)2

Alexandria ALEX

Alex-ID: agm009256558 · Space group: C2/m (#12)

Basic Information

Formula
Hg3As2(SeBr4)2
Alex-ID
agm009256558
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.59
ų
Cell a
7.9081
Å
Cell b
7.9081
Å
Cell c
10.9814
Å
α angle
83.92
°
β angle
83.92
°
γ angle
60.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3As2(SeBr4)2
Hg
3.00 · 20.0%
As
2.00 · 13.3%
Se
2.00 · 13.3%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.3563
eV/atom
Corrected total energy
-36.0912
eV
Raw total energy
-36.0912
eV

Electronic Structure

Indirect band gap
1.8967
eV
Direct band gap
1.9650
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_43_spg12

Decomposition

Hg3(SeBr)2 AsBr3

Computed at

2024-03-03 00:23:43.931569

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: agm009256558).

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 agm009256558
data_agm009256558
_cell_length_a     7.90806
_cell_length_b     7.90806
_cell_length_c     10.98140
_cell_angle_alpha  83.91507
_cell_angle_beta   83.91507
_cell_angle_gamma  60.73964
_cell_volume       594.58528
_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 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  As1 As 0.97050 0.97050 0.32851 1.00000
  As2 As 0.02950 0.02950 0.67149 1.00000
  Se1 Se 0.34118 0.34118 0.89217 1.00000
  Se2 Se 0.65882 0.65882 0.10783 1.00000
  Br1 Br 0.23323 0.76677 0.50000 1.00000
  Br2 Br 0.76677 0.23323 0.50000 1.00000
  Br3 Br 0.66862 0.14490 0.19346 1.00000
  Br4 Br 0.14490 0.66862 0.19346 1.00000
  Br5 Br 0.33138 0.85510 0.80654 1.00000
  Br6 Br 0.85510 0.33138 0.80654 1.00000
  Br7 Br 0.14099 0.14099 0.23663 1.00000
  Br8 Br 0.85901 0.85901 0.76337 1.00000
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