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Hg2Br4O

Alexandria ALEX

Alex-ID: agm096690684 · Space group: P1 (#1)

Basic Information

Formula
Hg2Br4O
Alex-ID
agm096690684
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.11
ų
Cell a
4.2639
Å
Cell b
6.3389
Å
Cell c
9.3868
Å
α angle
88.81
°
β angle
103.63
°
γ angle
87.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Br4O
Hg
2.00 · 28.6%
Br
4.00 · 57.1%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.3442
eV/atom
Corrected total energy
-14.7812
eV
Raw total energy
-14.0790
eV

Electronic Structure

Indirect band gap
1.6460
eV
Direct band gap
1.7177
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C4_6196_spg8

Decomposition

Br2O HgBr2 HgO5

Computed at

2025-04-11 12:09:55

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: agm096690684).

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 agm096690684
data_agm096690684
_cell_length_a     4.26394
_cell_length_b     6.33889
_cell_length_c     9.38675
_cell_angle_alpha  88.81119
_cell_angle_beta   103.62594
_cell_angle_gamma  87.08762
_cell_volume       246.11169
_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 0.21182 0.93485 0.95961 1.00000
  Hg2 Hg 0.80126 0.46558 0.49321 1.00000
  Br1 Br 0.49277 0.33458 0.16378 1.00000
  Br2 Br 0.25555 0.22772 0.63016 1.00000
  Br3 Br 0.35706 0.71880 0.35880 1.00000
  Br4 Br 0.78156 0.71044 0.83784 1.00000
  O1 O 0.59997 0.10803 0.05659 1.00000
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