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HEAS Data Platform · Materials Science Database

MgBr2O5

Alexandria ALEX

Alex-ID: agm006015103 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
MgBr2O5
Alex-ID
agm006015103
Elements
3
Sites
32
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
504.18
ų
Cell a
6.1668
Å
Cell b
8.4519
Å
Cell c
9.6731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBr2O5
Mg
4.00 · 12.5%
Br
8.00 · 25.0%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.8392
eV/atom
Corrected total energy
-145.7815
eV
Raw total energy
-131.7357
eV

Electronic Structure

Indirect band gap
0.9654
eV
Direct band gap
0.9654
eV
DOS at Fermi level
-0.0286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_113_spg60

Decomposition

Br2O Mg(BrO3)2 MgO

Computed at

2023-09-03 03:03:08

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: agm006015103).

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 agm006015103
data_agm006015103
_cell_length_a     6.16684
_cell_length_b     8.45192
_cell_length_c     9.67306
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99955
_cell_angle_gamma  90.00000
_cell_volume       504.17507
_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 0.75000 0.00000 0.92579 1.00000
  Mg2 Mg 0.25000 0.50000 0.57421 1.00000
  Mg3 Mg 0.25000 1.00000 0.07421 1.00000
  Mg4 Mg 0.75000 0.50000 0.42579 1.00000
  Br1 Br 0.06301 0.32081 0.87343 1.00000
  Br2 Br 0.56302 0.17919 0.62657 1.00000
  Br3 Br 0.93699 0.82081 0.62657 1.00000
  Br4 Br 0.43698 0.67919 0.87343 1.00000
  Br5 Br 0.93699 0.67919 0.12657 1.00000
  Br6 Br 0.43699 0.82081 0.37343 1.00000
  Br7 Br 0.06301 0.17919 0.37343 1.00000
  Br8 Br 0.56302 0.32081 0.12657 1.00000
  O1 O 0.25000 0.00000 0.43196 1.00000
  O2 O 0.75000 0.50000 0.06804 1.00000
  O3 O 0.75000 0.00000 0.56804 1.00000
  O4 O 0.25000 0.50000 0.93196 1.00000
  O5 O 0.63874 0.31190 0.29633 1.00000
  O6 O 0.13874 0.18810 0.20367 1.00000
  O7 O 0.36126 0.81190 0.20367 1.00000
  O8 O 0.86126 0.68810 0.29633 1.00000
  O9 O 0.36126 0.68810 0.70367 1.00000
  O10 O 0.86126 0.81190 0.79633 1.00000
  O11 O 0.63874 0.18810 0.79633 1.00000
  O12 O 0.13874 0.31190 0.70367 1.00000
  O13 O 0.05459 0.38307 0.42156 1.00000
  O14 O 0.55459 0.11693 0.07844 1.00000
  O15 O 0.94541 0.88307 0.07844 1.00000
  O16 O 0.44541 0.61693 0.42156 1.00000
  O17 O 0.94541 0.61693 0.57844 1.00000
  O18 O 0.44541 0.88307 0.92156 1.00000
  O19 O 0.05459 0.11693 0.92156 1.00000
  O20 O 0.55459 0.38307 0.57844 1.00000
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