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MnBr

Alexandria ALEX

Alex-ID: agm005509381 · Space group: P-3m1 (#164)

Basic Information

Formula
MnBr
Alex-ID
agm005509381
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
295.38
ų
Cell a
3.7733
Å
Cell b
3.7733
Å
Cell c
23.9556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBr
Mn
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-68.9152
eV
Raw total energy
-68.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.6329
Total magnetisation
10.2515
μB

Additional Information

Prototype ID

AB_3474_spg164

Decomposition

MnBr2 Mn

Computed at

2023-04-20 00:35:24

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: agm005509381).

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 agm005509381
data_agm005509381
_cell_length_a     3.77333
_cell_length_b     3.77333
_cell_length_c     23.95559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.38459
_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 0.00000 0.00000 0.14059 1.00000
  Mn2 Mn 0.00000 0.00000 0.85941 1.00000
  Mn3 Mn 0.33333 0.66667 0.58069 1.00000
  Mn4 Mn 0.33333 0.66667 0.46814 1.00000
  Mn5 Mn 0.66667 0.33333 0.53186 1.00000
  Mn6 Mn 0.66667 0.33333 0.41931 1.00000
  Br1 Br 0.00000 0.00000 0.35645 1.00000
  Br2 Br 0.00000 0.00000 0.64355 1.00000
  Br3 Br 0.33333 0.66667 0.79443 1.00000
  Br4 Br 0.33333 0.66667 0.07564 1.00000
  Br5 Br 0.66667 0.33333 0.92436 1.00000
  Br6 Br 0.66667 0.33333 0.20557 1.00000
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