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MgBr5

Alexandria ALEX

Alex-ID: agm005463567 · Space group: P6/mmm (#191)

Basic Information

Formula
MgBr5
Alex-ID
agm005463567
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
232.61
ų
Cell a
5.5271
Å
Cell b
5.5271
Å
Cell c
8.7923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBr5
Mg
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6390
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-10.5820
eV
Raw total energy
-10.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_224_spg191

Decomposition

MgBr2 Br

Computed at

2023-03-21 11:46:44.499042

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: agm005463567).

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 agm005463567
data_agm005463567
_cell_length_a     5.52709
_cell_length_b     5.52709
_cell_length_c     8.79228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.60831
_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 0.00000 1.00000
  Br1 Br 0.33333 0.66667 0.00000 1.00000
  Br2 Br 0.66667 0.33333 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.50000 1.00000
  Br4 Br 0.00000 0.50000 0.50000 1.00000
  Br5 Br 0.50000 0.50000 0.50000 1.00000
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