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Mg2Br

Alexandria ALEX

Alex-ID: agm005463555 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg2Br
Alex-ID
agm005463555
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
168.71
ų
Cell a
6.3753
Å
Cell b
6.3753
Å
Cell c
6.3753
Å
α angle
124.62
°
β angle
124.62
°
γ angle
82.18
°

Composition

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

Energy & Stability

Energy above hull
0.4460
eV/atom
Formation energy
-0.2967
eV/atom
Corrected total energy
-11.5046
eV
Raw total energy
-11.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1523
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

MgBr2 Mg

Computed at

2023-03-21 10:52:43.933098

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: agm005463555).

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 agm005463555
data_agm005463555
_cell_length_a     6.37528
_cell_length_b     6.37528
_cell_length_c     6.37528
_cell_angle_alpha  124.61546
_cell_angle_beta   124.61546
_cell_angle_gamma  82.17594
_cell_volume       168.71159
_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 0.81953 0.31953 0.13906 1.00000
  Mg2 Mg 0.18047 0.68047 0.86094 1.00000
  Mg3 Mg 0.31953 0.18047 0.50000 1.00000
  Mg4 Mg 0.68047 0.81953 0.50000 1.00000
  Br1 Br 0.75000 0.75000 0.00000 1.00000
  Br2 Br 0.25000 0.25000 0.00000 1.00000
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