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MgHBr2

Alexandria ALEX

Alex-ID: agm005653579 · Space group: Cm (#8)

Basic Information

Formula
MgHBr2
Alex-ID
agm005653579
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.15
ų
Cell a
3.9413
Å
Cell b
4.2855
Å
Cell c
8.9860
Å
α angle
51.60
°
β angle
77.33
°
γ angle
62.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHBr2
Mg
1.00 · 25.0%
H
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.6124
eV/atom
Formation energy
-0.5385
eV/atom
Corrected total energy
-10.3339
eV
Raw total energy
-10.3339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.2916
eV
DOS at Fermi level
0.5258
Total magnetisation
0.9936
μB

Additional Information

Prototype ID

ABC2_8608_spg8

Decomposition

Mg(HBr)2 MgBr2

Computed at

2023-07-10 02:53:36.919502

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: agm005653579).

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 agm005653579
data_agm005653579
_cell_length_a     3.94133
_cell_length_b     4.28553
_cell_length_c     8.98596
_cell_angle_alpha  51.60328
_cell_angle_beta   77.33178
_cell_angle_gamma  62.62308
_cell_volume       105.15035
_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 0.70295 0.52192 0.07217 1.00000
  H1 H 0.51982 0.74218 0.21818 1.00000
  Br1 Br 0.96589 0.19030 0.87792 1.00000
  Br2 Br 0.31134 0.04560 0.33173 1.00000
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