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MgBr2

Alexandria ALEX

Alex-ID: agm067348754 · Space group: Cmce (#64)

Basic Information

Formula
MgBr2
Alex-ID
agm067348754
Elements
2
Sites
6
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
153.15
ų
Cell a
3.9333
Å
Cell b
3.9333
Å
Cell c
11.2200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBr2
Mg
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-1.4104
eV/atom
Corrected total energy
-18.3432
eV
Raw total energy
-18.3432
eV

Electronic Structure

Indirect band gap
3.5331
eV
Direct band gap
3.5331
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_72_spg194

Decomposition

MgBr2

Computed at

2025-02-05 14:29:24

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: agm067348754).

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 agm067348754
data_agm067348754
_cell_length_a     3.93329
_cell_length_b     3.93329
_cell_length_c     11.22004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.07761
_cell_volume       153.15372
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.83471 0.16529 0.87524 1.00000
  Br2 Br 0.16529 0.83471 0.12476 1.00000
  Br3 Br 0.66529 0.33471 0.37524 1.00000
  Br4 Br 0.33471 0.66529 0.62476 1.00000
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