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Mn4Br5F2

Alexandria ALEX

Alex-ID: agm005653663 · Space group: C2/m (#12)

Basic Information

Formula
Mn4Br5F2
Alex-ID
agm005653663
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.09
ų
Cell a
3.8256
Å
Cell b
9.6035
Å
Cell c
7.9813
Å
α angle
98.85
°
β angle
103.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Br5F2
Mn
4.00 · 36.4%
Br
5.00 · 45.5%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-1.2924
eV/atom
Corrected total energy
-62.1005
eV
Raw total energy
-55.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
2.8632
Total magnetisation
20.4396
μB

Additional Information

Prototype ID

A2B4C5_369_spg12

Decomposition

Mn2Br3F Mn MnF2

Computed at

2023-06-21 14:21:04.592825

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: agm005653663).

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 agm005653663
data_agm005653663
_cell_length_a     3.82562
_cell_length_b     9.60355
_cell_length_c     7.98133
_cell_angle_alpha  98.84758
_cell_angle_beta   103.86651
_cell_angle_gamma  90.00000
_cell_volume       281.08935
_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 0.32255 0.37444 0.64511 1.00000
  Mn2 Mn 0.02647 0.78789 0.05294 1.00000
  Mn3 Mn 0.67745 0.62556 0.35489 1.00000
  Mn4 Mn 0.97353 0.21211 0.94706 1.00000
  Br1 Br 0.85433 0.58265 0.70866 1.00000
  Br2 Br 0.14567 0.41735 0.29134 1.00000
  Br3 Br 0.79245 0.17663 0.58491 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.20755 0.82337 0.41509 1.00000
  F1 F 0.45269 0.32314 0.90539 1.00000
  F2 F 0.54731 0.67686 0.09461 1.00000
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