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Mn2Br3F

Alexandria ALEX

Alex-ID: agm071242274 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Mn2Br3F
Alex-ID
agm071242274
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,282.20
ų
Cell a
10.8639
Å
Cell b
10.8639
Å
Cell c
10.8639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Br3F
Mn
8.00 · 33.3%
Br
12.00 · 50.0%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-1.3592
eV/atom
Corrected total energy
-131.7339
eV
Raw total energy
-118.2871
eV

Electronic Structure

Indirect band gap
3.2138
eV
Direct band gap
3.2138
eV
DOS at Fermi level
0.0000
Total magnetisation
39.9987
μB

Additional Information

Prototype ID

AB2C3_5990_spg212

Decomposition

Mn2Br3F

Computed at

2024-08-06 19:35:25.103848

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: agm071242274).

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 agm071242274
data_agm071242274
_cell_length_a     10.86389
_cell_length_b     10.86389
_cell_length_c     10.86389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1282.20091
_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 0.01866 0.01866 0.01866 1.00000
  Mn2 Mn 0.48134 0.98134 0.51866 1.00000
  Mn3 Mn 0.98134 0.51866 0.48134 1.00000
  Mn4 Mn 0.51866 0.48134 0.98134 1.00000
  Mn5 Mn 0.26866 0.76866 0.73134 1.00000
  Mn6 Mn 0.23134 0.23134 0.23134 1.00000
  Mn7 Mn 0.76866 0.73134 0.26866 1.00000
  Mn8 Mn 0.73134 0.26866 0.76866 1.00000
  Br1 Br 0.12500 0.68246 0.56754 1.00000
  Br2 Br 0.37500 0.31754 0.06754 1.00000
  Br3 Br 0.87500 0.18246 0.93246 1.00000
  Br4 Br 0.62500 0.81754 0.43246 1.00000
  Br5 Br 0.56754 0.12500 0.68246 1.00000
  Br6 Br 0.06754 0.37500 0.31754 1.00000
  Br7 Br 0.93246 0.87500 0.18246 1.00000
  Br8 Br 0.43246 0.62500 0.81754 1.00000
  Br9 Br 0.68246 0.56754 0.12500 1.00000
  Br10 Br 0.31754 0.06754 0.37500 1.00000
  Br11 Br 0.18246 0.93246 0.87500 1.00000
  Br12 Br 0.81754 0.43246 0.62500 1.00000
  F1 F 0.12500 0.12500 0.12500 1.00000
  F2 F 0.37500 0.87500 0.62500 1.00000
  F3 F 0.87500 0.62500 0.37500 1.00000
  F4 F 0.62500 0.37500 0.87500 1.00000
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