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MnBr2

Alexandria ALEX

Alex-ID: agm005456440 · Space group: I4/mcm (#140)

Basic Information

Formula
MnBr2
Alex-ID
agm005456440
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
144.66
ų
Cell a
5.7279
Å
Cell b
5.7279
Å
Cell c
5.7279
Å
α angle
109.60
°
β angle
109.60
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBr2
Mn
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4421
eV/atom
Formation energy
-0.3438
eV/atom
Corrected total energy
-27.0936
eV
Raw total energy
-27.0936
eV

Electronic Structure

Indirect band gap
0.5519
eV
Direct band gap
0.8475
eV
DOS at Fermi level
-0.0567
Total magnetisation
9.9881
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

MnBr2

Computed at

2023-03-21 13:54:23.379003

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: agm005456440).

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 agm005456440
data_agm005456440
_cell_length_a     5.72787
_cell_length_b     5.72787
_cell_length_c     5.72787
_cell_angle_alpha  109.60015
_cell_angle_beta   109.60015
_cell_angle_gamma  109.21367
_cell_volume       144.66109
_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 0.75000 0.75000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.00000 1.00000
  Br1 Br 0.31491 0.18509 0.50000 1.00000
  Br2 Br 0.68509 0.81491 0.50000 1.00000
  Br3 Br 0.18509 0.68509 0.87017 1.00000
  Br4 Br 0.81491 0.31491 0.12983 1.00000
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