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Mn3OF5

Alexandria ALEX

Alex-ID: agm005285296 · Space group: C2/m (#12)

Basic Information

Formula
Mn3OF5
Alex-ID
agm005285296
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.27
ų
Cell a
5.8997
Å
Cell b
5.8997
Å
Cell c
7.3525
Å
α angle
74.13
°
β angle
74.13
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3OF5
Mn
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-2.7441
eV/atom
Corrected total energy
-128.5323
eV
Raw total energy
-117.0426
eV

Electronic Structure

Indirect band gap
0.4018
eV
Direct band gap
0.5149
eV
DOS at Fermi level
-0.0007
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

MnO2 MnF2

Computed at

2023-05-07 19:32:57.974128

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: agm005285296).

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 agm005285296
data_agm005285296
_cell_length_a     5.89973
_cell_length_b     5.89973
_cell_length_c     7.35251
_cell_angle_alpha  74.12769
_cell_angle_beta   74.12769
_cell_angle_gamma  73.13351
_cell_volume       230.27232
_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 0.66293 0.66293 0.83354 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.68855 0.68855 0.34977 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Mn5 Mn 0.33707 0.33707 0.16646 1.00000
  Mn6 Mn 0.31145 0.31145 0.65023 1.00000
  O1 O 0.08071 0.08071 0.71437 1.00000
  O2 O 0.91929 0.91929 0.28563 1.00000
  F1 F 0.70198 0.29802 0.00000 1.00000
  F2 F 0.36341 0.97993 0.34979 1.00000
  F3 F 0.45550 0.45550 0.35694 1.00000
  F4 F 0.77197 0.77197 0.03708 1.00000
  F5 F 0.22803 0.22803 0.96292 1.00000
  F6 F 0.54450 0.54450 0.64306 1.00000
  F7 F 0.97993 0.36341 0.34979 1.00000
  F8 F 0.29802 0.70198 0.00000 1.00000
  F9 F 0.63659 0.02007 0.65021 1.00000
  F10 F 0.02007 0.63659 0.65021 1.00000
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