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Mg2Br

Alexandria ALEX

Alex-ID: agm005463566 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2Br
Alex-ID
agm005463566
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.30
ų
Cell a
9.4011
Å
Cell b
9.4011
Å
Cell c
4.9694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Br
Mg
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3069
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-12.3393
eV
Raw total energy
-12.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5399
eV
DOS at Fermi level
2.1342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_283_spg63

Decomposition

MgBr2 Mg

Computed at

2023-03-21 11:11:36.788510

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: agm005463566).

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 agm005463566
data_agm005463566
_cell_length_a     9.40108
_cell_length_b     9.40108
_cell_length_c     4.96940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.04755
_cell_volume       178.30464
_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 0.07234 0.92766 0.75000 1.00000
  Mg2 Mg 0.44996 0.55004 0.75000 1.00000
  Mg3 Mg 0.55004 0.44996 0.25000 1.00000
  Mg4 Mg 0.92766 0.07234 0.25000 1.00000
  Br1 Br 0.83964 0.16036 0.75000 1.00000
  Br2 Br 0.16036 0.83964 0.25000 1.00000
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