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Hg2BrO

Alexandria ALEX

Alex-ID: agm005688677 · Space group: P3_121 (#152)

Alexandria Database API

Basic Information

Formula
Hg2BrO
Alex-ID
agm005688677
Elements
3
Sites
12
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
337.68
ų
Cell a
6.8840
Å
Cell b
6.8843
Å
Cell c
8.2274
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2BrO
Hg
6.00 · 50.0%
Br
3.00 · 25.0%
O
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-26.2592
eV
Raw total energy
-24.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8057_spg152

Decomposition

Hg2BrO

Computed at

2023-07-13 06:29:25.645447

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: agm005688677).

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 agm005688677
data_agm005688677
_cell_length_a     6.88398
_cell_length_b     6.88430
_cell_length_c     8.22744
_cell_angle_alpha  89.98948
_cell_angle_beta   90.00007
_cell_angle_gamma  119.99839
_cell_volume       337.67737
_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 0.82673 0.25926 0.48953 1.00000
  Hg2 Hg 0.74074 0.56745 0.82288 1.00000
  Hg3 Hg 0.43253 0.17328 0.15621 1.00000
  Hg4 Hg 0.25925 0.82671 0.51046 1.00000
  Hg5 Hg 0.56747 0.74074 0.17713 1.00000
  Hg6 Hg 0.17328 0.43254 0.84378 1.00000
  Br1 Br 0.00000 0.73425 0.16670 1.00000
  Br2 Br 0.73429 0.00000 0.83333 1.00000
  Br3 Br 0.26576 0.26576 0.49996 1.00000
  O1 O 0.00002 0.55503 0.66668 1.00000
  O2 O 0.55496 1.00000 0.33333 1.00000
  O3 O 0.44499 0.44497 0.99998 1.00000
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