Navigation

HEAS Data Platform · Materials Science Database

MgBr5

Alexandria ALEX

Alex-ID: agm005444883 · Space group: Cm (#8)

Basic Information

Formula
MgBr5
Alex-ID
agm005444883
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.73
ų
Cell a
6.6857
Å
Cell b
6.6857
Å
Cell c
11.8677
Å
α angle
68.26
°
β angle
68.26
°
γ angle
32.75
°

Composition

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

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
-0.5311
eV/atom
Corrected total energy
-13.1453
eV
Raw total energy
-13.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_565_spg8

Decomposition

MgBr2 Br

Computed at

2023-03-21 12:20:43.914930

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: agm005444883).

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 agm005444883
data_agm005444883
_cell_length_a     6.68570
_cell_length_b     6.68570
_cell_length_c     11.86770
_cell_angle_alpha  68.26473
_cell_angle_beta   68.26473
_cell_angle_gamma  32.75009
_cell_volume       264.73329
_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 0.73913 0.73913 0.49553 1.00000
  Br1 Br 0.98297 0.98297 0.00487 1.00000
  Br2 Br 0.64965 0.64965 0.00418 1.00000
  Br3 Br 0.31667 0.31667 0.00435 1.00000
  Br4 Br 0.38112 0.38112 0.38896 1.00000
  Br5 Br 0.09713 0.09713 0.60211 1.00000
Get direct link