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Mn3BrF5

Alexandria ALEX

Alex-ID: agm005963594 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3BrF5
Alex-ID
agm005963594
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
279.84
ų
Cell a
3.4844
Å
Cell b
6.8977
Å
Cell c
12.1436
Å
α angle
106.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3BrF5
Mn
6.00 · 33.3%
Br
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-2.5746
eV/atom
Corrected total energy
-118.9106
eV
Raw total energy
-108.8255
eV

Electronic Structure

Indirect band gap
1.9192
eV
Direct band gap
1.9192
eV
DOS at Fermi level
0.0000
Total magnetisation
30.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

Mn2Br3F MnF2

Computed at

2023-07-31 19:38:46.780874

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: agm005963594).

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 agm005963594
data_agm005963594
_cell_length_a     3.48436
_cell_length_b     6.89767
_cell_length_c     12.14364
_cell_angle_alpha  106.49929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.84217
_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 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.30572 0.61144 1.00000
  Mn4 Mn 0.50000 0.15892 0.31784 1.00000
  Mn5 Mn 0.50000 0.84108 0.68216 1.00000
  Mn6 Mn 0.00000 0.69428 0.38856 1.00000
  Br1 Br 0.50000 0.39089 0.78177 1.00000
  Br2 Br 0.50000 0.60911 0.21823 1.00000
  F1 F 0.00000 0.30342 0.00000 1.00000
  F2 F 0.00000 0.69658 1.00000 1.00000
  F3 F 0.00000 0.01208 0.64889 1.00000
  F4 F 0.50000 0.25489 0.50978 1.00000
  F5 F 0.50000 0.93680 0.87360 1.00000
  F6 F 0.00000 0.63682 0.64889 1.00000
  F7 F 0.00000 0.36318 0.35111 1.00000
  F8 F 0.50000 0.06320 0.12640 1.00000
  F9 F 0.50000 0.74511 0.49022 1.00000
  F10 F 0.00000 0.98792 0.35111 1.00000
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