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Mg2Br3

Alexandria ALEX

Alex-ID: agm005508143 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg2Br3
Alex-ID
agm005508143
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
309.63
ų
Cell a
8.6504
Å
Cell b
7.6169
Å
Cell c
7.1646
Å
α angle
71.56
°
β angle
56.65
°
γ angle
51.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Br3
Mg
4.00 · 40.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3582
eV/atom
Formation energy
-0.9788
eV/atom
Corrected total energy
-26.2039
eV
Raw total energy
-26.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.5901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_527_spg43

Decomposition

MgBr2 Mg

Computed at

2023-03-20 07:02:20.262046

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: agm005508143).

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 agm005508143
data_agm005508143
_cell_length_a     8.65043
_cell_length_b     7.61689
_cell_length_c     7.16462
_cell_angle_alpha  71.56259
_cell_angle_beta   56.64962
_cell_angle_gamma  51.78779
_cell_volume       309.63393
_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 0.61790 0.16151 0.98188 1.00000
  Mg2 Mg 0.23871 0.98188 0.16151 1.00000
  Mg3 Mg 0.26812 0.01129 0.63210 1.00000
  Mg4 Mg 0.08849 0.63210 0.01129 1.00000
  Br1 Br 0.62487 0.78762 0.19625 1.00000
  Br2 Br 0.39126 0.19625 0.78762 1.00000
  Br3 Br 0.05375 0.85874 0.62513 1.00000
  Br4 Br 0.46238 0.62513 0.85874 1.00000
  Br5 Br 0.12726 0.37274 0.37274 1.00000
  Br6 Br 0.87726 0.12274 0.12274 1.00000
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