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Mn2Br

Alexandria ALEX

Alex-ID: agm005456436 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Br
Alex-ID
agm005456436
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.29
ų
Cell a
9.7260
Å
Cell b
9.7260
Å
Cell c
5.5103
Å
α angle
63.33
°
β angle
63.33
°
γ angle
18.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Br
Mn
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6776
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-38.3161
eV
Raw total energy
-38.3161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
2.0730
Total magnetisation
15.1698
μB

Additional Information

Prototype ID

AB2_1951_spg12

Decomposition

MnBr2 Mn

Computed at

2023-03-22 22:09:17.469069

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: agm005456436).

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 agm005456436
data_agm005456436
_cell_length_a     9.72597
_cell_length_b     9.72597
_cell_length_c     5.51027
_cell_angle_alpha  63.32552
_cell_angle_beta   63.32552
_cell_angle_gamma  18.63079
_cell_volume       148.29165
_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 0.70214 0.70214 0.19842 1.00000
  Mn2 Mn 0.30533 0.30533 0.28099 1.00000
  Mn3 Mn 0.69467 0.69467 0.71901 1.00000
  Mn4 Mn 0.29786 0.29786 0.80158 1.00000
  Br1 Br 0.90013 0.90013 0.40773 1.00000
  Br2 Br 0.09987 0.09987 0.59227 1.00000
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