Navigation

HEAS Data Platform · Materials Science Database

MnGaBr4

Alexandria ALEX

Alex-ID: agm003740872 · Space group: Cccm (#66)

Basic Information

Formula
MnGaBr4
Alex-ID
agm003740872
Elements
3
Sites
12
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
348.05
ų
Cell a
6.9197
Å
Cell b
6.9197
Å
Cell c
7.8262
Å
α angle
89.99
°
β angle
89.99
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaBr4
Mn
2.00 · 16.7%
Ga
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-45.2551
eV
Raw total energy
-45.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.1510
Total magnetisation
8.6346
μB

Additional Information

Prototype ID

ABC4_1134_spg15

Decomposition

GaBr2 MnBr2

Computed at

2022-04-18 17:29:07.817196

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: agm003740872).

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 agm003740872
data_agm003740872
_cell_length_a     6.91965
_cell_length_b     6.91965
_cell_length_c     7.82622
_cell_angle_alpha  89.98824
_cell_angle_beta   89.98825
_cell_angle_gamma  68.24936
_cell_volume       348.05289
_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
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00009 0.99991 0.25000 1.00000
  Ga2 Ga 0.99991 0.00009 0.75000 1.00000
  Br1 Br 0.23587 0.23622 0.74985 1.00000
  Br2 Br 0.27746 0.76903 0.50009 1.00000
  Br3 Br 0.72254 0.23097 0.49991 1.00000
  Br4 Br 0.23622 0.23587 0.24985 1.00000
  Br5 Br 0.76378 0.76413 0.75015 1.00000
  Br6 Br 0.23097 0.72254 0.99991 1.00000
  Br7 Br 0.76903 0.27746 0.00009 1.00000
  Br8 Br 0.76413 0.76378 0.25015 1.00000
Get direct link