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MgBrO2

Alexandria ALEX

Alex-ID: agm003124206 · Space group: P-1 (#2)

Basic Information

Formula
MgBrO2
Alex-ID
agm003124206
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.15
ų
Cell a
6.5865
Å
Cell b
3.3080
Å
Cell c
6.2290
Å
α angle
87.30
°
β angle
60.04
°
γ angle
78.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBrO2
Mg
2.00 · 25.0%
Br
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-1.4719
eV/atom
Corrected total energy
-38.1427
eV
Raw total energy
-35.3336
eV

Electronic Structure

Indirect band gap
1.6820
eV
Direct band gap
1.8258
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2264_spg2

Decomposition

Br2O Mg(BrO3)2 MgO

Computed at

2015-06-09 15:51:25

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: agm003124206).

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 agm003124206
data_agm003124206
_cell_length_a     6.58654
_cell_length_b     3.30797
_cell_length_c     6.22896
_cell_angle_alpha  87.30083
_cell_angle_beta   60.03536
_cell_angle_gamma  78.82988
_cell_volume       115.15183
_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
  Mg1 Mg 0.14498 0.22061 0.37113 1.00000
  Mg2 Mg 0.49033 0.58560 0.49338 1.00000
  Br1 Br 0.03199 0.08551 0.97460 1.00000
  Br2 Br 0.60353 0.72073 0.88989 1.00000
  O1 O 0.25965 0.16977 0.63155 1.00000
  O2 O 0.74934 0.97943 0.36781 1.00000
  O3 O 0.37582 0.63649 0.23288 1.00000
  O4 O 0.88617 0.82674 0.49674 1.00000
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