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Mn2OF6

Alexandria ALEX

Alex-ID: agm097326599 · Space group: Cm (#8)

Basic Information

Formula
Mn2OF6
Alex-ID
agm097326599
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.84
ų
Cell a
3.9021
Å
Cell b
3.9021
Å
Cell c
8.2736
Å
α angle
91.63
°
β angle
91.62
°
γ angle
91.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2OF6
Mn
2.00 · 22.2%
O
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
-2.2743
eV/atom
Corrected total energy
-52.2896
eV
Raw total energy
-48.2256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0945
eV
DOS at Fermi level
2.1512
Total magnetisation
7.9921
μB

Additional Information

Prototype ID

AB2C6_115_spg2

Decomposition

Mn(OF2)2 MnF3 Mn(O2F)2

Computed at

2025-04-07 05:04:15

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: agm097326599).

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 agm097326599
data_agm097326599
_cell_length_a     3.90214
_cell_length_b     3.90206
_cell_length_c     8.27365
_cell_angle_alpha  91.63066
_cell_angle_beta   91.62334
_cell_angle_gamma  91.37976
_cell_volume       125.83705
_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 0.14592 0.14580 0.15680 1.00000
  Mn2 Mn 0.11276 0.11283 0.68100 1.00000
  O1 O 0.17920 0.17925 0.39609 1.00000
  F1 F 0.13241 0.13223 0.92810 1.00000
  F2 F 0.44276 0.44301 0.41936 1.00000
  F3 F 0.12994 0.64583 0.15603 1.00000
  F4 F 0.09757 0.61355 0.67830 1.00000
  F5 F 0.64596 0.12980 0.15608 1.00000
  F6 F 0.61348 0.09770 0.67824 1.00000
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