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Mn3Br5O

Alexandria ALEX

Alex-ID: agm005962772 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Br5O
Alex-ID
agm005962772
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
529.28
ų
Cell a
7.8113
Å
Cell b
9.8378
Å
Cell c
9.8372
Å
α angle
67.92
°
β angle
57.09
°
γ angle
57.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Br5O
Mn
6.00 · 33.3%
Br
10.00 · 55.6%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.0108
eV/atom
Corrected total energy
-99.8575
eV
Raw total energy
-88.3678
eV

Electronic Structure

Indirect band gap
0.0220
eV
Direct band gap
0.1202
eV
DOS at Fermi level
3.6517
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB3C5_202_spg12

Decomposition

Mn2O3 Mn7Br12O Br

Computed at

2023-08-01 06:02:42.482567

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: agm005962772).

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 agm005962772
data_agm005962772
_cell_length_a     7.81135
_cell_length_b     9.83778
_cell_length_c     9.83723
_cell_angle_alpha  67.92073
_cell_angle_beta   57.08727
_cell_angle_gamma  57.09066
_cell_volume       529.28413
_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 0.15144 0.34868 0.34869 1.00000
  Mn2 Mn 0.00324 0.19809 0.19807 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 1.00000 1.00000
  Mn5 Mn 0.84856 0.65132 0.65131 1.00000
  Mn6 Mn 0.99676 0.80191 0.80193 1.00000
  Br1 Br 0.72085 0.97987 0.65824 1.00000
  Br2 Br 1.00000 0.66895 0.33107 1.00000
  Br3 Br 0.65342 0.21216 0.21218 1.00000
  Br4 Br 0.24281 0.60416 0.60417 1.00000
  Br5 Br 0.75719 0.39584 0.39583 1.00000
  Br6 Br 0.34658 0.78783 0.78782 1.00000
  Br7 Br 0.72087 0.65822 0.97986 1.00000
  Br8 Br 0.00000 0.33105 0.66893 1.00000
  Br9 Br 0.27915 0.02013 0.34176 1.00000
  Br10 Br 0.27913 0.34178 0.02014 1.00000
  O1 O 0.81454 0.95642 0.95642 1.00000
  O2 O 0.18546 0.04358 0.04358 1.00000
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