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MnBr3

Alexandria ALEX

Alex-ID: agm005494345 · Space group: I4/mmm (#139)

Basic Information

Formula
MnBr3
Alex-ID
agm005494345
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.09
ų
Cell a
14.3072
Å
Cell b
14.3072
Å
Cell c
14.3072
Å
α angle
162.73
°
β angle
162.73
°
γ angle
24.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBr3
Mn
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6069
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-28.7187
eV
Raw total energy
-28.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.6806
Total magnetisation
9.9329
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

MnBr3

Computed at

2023-03-20 10:27:51.108196

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: agm005494345).

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 agm005494345
data_agm005494345
_cell_length_a     14.30719
_cell_length_b     14.30719
_cell_length_c     14.30719
_cell_angle_alpha  162.72832
_cell_angle_beta   162.72832
_cell_angle_gamma  24.52016
_cell_volume       258.09328
_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 0.31031 0.31031 0.00000 1.00000
  Mn2 Mn 0.68969 0.68969 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.75000 0.25000 0.50000 1.00000
  Br4 Br 0.25000 0.75000 0.50000 1.00000
  Br5 Br 0.14656 0.14656 0.00000 1.00000
  Br6 Br 0.85344 0.85344 0.00000 1.00000
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