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Mg4Br3

Alexandria ALEX

Alex-ID: agm005485729 · Space group: P6/mmm (#191)

Basic Information

Formula
Mg4Br3
Alex-ID
agm005485729
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
211.28
ų
Cell a
6.9795
Å
Cell b
6.9795
Å
Cell c
5.0082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Br3
Mg
4.00 · 57.1%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.8302
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-12.2705
eV
Raw total energy
-12.2705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2604
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

MgBr2 Mg

Computed at

2023-03-17 23:34:39.987819

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: agm005485729).

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 agm005485729
data_agm005485729
_cell_length_a     6.97953
_cell_length_b     6.97953
_cell_length_c     5.00818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.28209
_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 0.24673 1.00000
  Mg2 Mg 0.00000 0.00000 0.75327 1.00000
  Mg3 Mg 0.66667 0.33333 0.50000 1.00000
  Mg4 Mg 0.33333 0.66667 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
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