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Mn5OF11

Alexandria ALEX

Alex-ID: agm005243036 · Space group: P1 (#1)

Basic Information

Formula
Mn5OF11
Alex-ID
agm005243036
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.33
ų
Cell a
5.8974
Å
Cell b
6.0997
Å
Cell c
8.9754
Å
α angle
102.68
°
β angle
98.00
°
γ angle
123.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5OF11
Mn
5.00 · 29.4%
O
1.00 · 5.9%
F
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-2.7069
eV/atom
Corrected total energy
-112.4500
eV
Raw total energy
-103.3434
eV

Electronic Structure

Indirect band gap
1.0843
eV
Direct band gap
1.1659
eV
DOS at Fermi level
-0.0208
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

AB5C11_49_spg1

Decomposition

Mn(OF)2 MnF3 MnF2

Computed at

2023-05-07 16:49:50.131361

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: agm005243036).

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 agm005243036
data_agm005243036
_cell_length_a     5.89742
_cell_length_b     6.09970
_cell_length_c     8.97540
_cell_angle_alpha  102.67903
_cell_angle_beta   97.99891
_cell_angle_gamma  123.64914
_cell_volume       248.33113
_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 0.98441 0.63785 0.66909 1.00000
  Mn2 Mn 0.34707 0.30962 0.76093 1.00000
  Mn3 Mn 0.95866 0.95856 0.00356 1.00000
  Mn4 Mn 0.03165 0.33441 0.34761 1.00000
  Mn5 Mn 0.48999 0.63724 0.15496 1.00000
  O1 O 0.56194 0.67951 0.95689 1.00000
  F1 F 0.93926 0.98662 0.78441 1.00000
  F2 F 0.97258 0.63418 0.45775 1.00000
  F3 F 0.02068 0.34733 0.10534 1.00000
  F4 F 0.58524 0.00033 0.24301 1.00000
  F5 F 0.58398 0.36798 0.60117 1.00000
  F6 F 0.46256 0.59591 0.35754 1.00000
  F7 F 0.37921 0.25290 0.06013 1.00000
  F8 F 0.36536 0.96759 0.74388 1.00000
  F9 F 0.99270 0.63735 0.88137 1.00000
  F10 F 0.09655 0.35696 0.59721 1.00000
  F11 F 0.99194 0.94808 0.22142 1.00000
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