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HgBBrO2

Alexandria ALEX

Alex-ID: agm005014368 · Space group: P2_1/m (#11)

Basic Information

Formula
HgBBrO2
Alex-ID
agm005014368
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.24
ų
Cell a
5.8071
Å
Cell b
7.2603
Å
Cell c
5.8355
Å
α angle
74.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBBrO2
Hg
2.00 · 20.0%
B
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2783
eV/atom
Formation energy
-1.4037
eV/atom
Corrected total energy
-51.2922
eV
Raw total energy
-48.4830
eV

Electronic Structure

Indirect band gap
2.2148
eV
Direct band gap
2.2268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1621_spg11

Decomposition

Hg3(BO3)2 HgB4O7 HgBr2

Computed at

2022-07-03 22:51:42.243299

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: agm005014368).

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 agm005014368
data_agm005014368
_cell_length_a     5.80712
_cell_length_b     7.26030
_cell_length_c     5.83549
_cell_angle_alpha  74.63244
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.23593
_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 0.75000 0.21614 0.57781 1.00000
  Hg2 Hg 0.25000 0.78386 0.42219 1.00000
  B1 B 0.25000 0.00713 0.87429 1.00000
  B2 B 0.75000 0.99287 0.12571 1.00000
  Br1 Br 0.75000 0.48806 0.22883 1.00000
  Br2 Br 0.25000 0.51194 0.77117 1.00000
  O1 O 0.75000 0.00331 0.90303 1.00000
  O2 O 0.25000 0.99669 0.09697 1.00000
  O3 O 0.25000 0.03729 0.65214 1.00000
  O4 O 0.75000 0.96271 0.34786 1.00000
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