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Mn5OF11

Alexandria ALEX

Alex-ID: agm005235684 · Space group: P1 (#1)

Basic Information

Formula
Mn5OF11
Alex-ID
agm005235684
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.90
ų
Cell a
5.3462
Å
Cell b
6.2158
Å
Cell c
9.2938
Å
α angle
90.03
°
β angle
92.46
°
γ angle
122.23
°

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
0.1025
eV/atom
Formation energy
-2.6884
eV/atom
Corrected total energy
-112.1349
eV
Raw total energy
-103.0283
eV

Electronic Structure

Indirect band gap
0.5018
eV
Direct band gap
0.5466
eV
DOS at Fermi level
-0.2313
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

AB5C11_48_spg1

Decomposition

MnF3 Mn(OF)2 MnF2

Computed at

2023-05-07 19:35:52.100233

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: agm005235684).

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 agm005235684
data_agm005235684
_cell_length_a     5.34619
_cell_length_b     6.21581
_cell_length_c     9.29380
_cell_angle_alpha  90.02892
_cell_angle_beta   92.46040
_cell_angle_gamma  122.23336
_cell_volume       260.90292
_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 0.03903 0.06513 0.66212 1.00000
  Mn2 Mn 0.54064 0.56508 0.82500 1.00000
  Mn3 Mn 0.31621 0.92289 0.02081 1.00000
  Mn4 Mn 0.02032 0.05545 0.33048 1.00000
  Mn5 Mn 0.50021 0.53090 0.16311 1.00000
  O1 O 0.49220 0.71542 0.00862 1.00000
  F1 F 0.06113 0.29743 0.79997 1.00000
  F2 F 0.00637 0.25677 0.47374 1.00000
  F3 F 0.02839 0.26209 0.17779 1.00000
  F4 F 0.55916 0.78927 0.29777 1.00000
  F5 F 0.62744 0.84323 0.67259 1.00000
  F6 F 0.48698 0.30036 0.30376 1.00000
  F7 F 0.53063 0.31506 0.01132 1.00000
  F8 F 0.02840 0.81675 0.83787 1.00000
  F9 F 0.45560 0.27318 0.67771 1.00000
  F10 F 0.04707 0.87508 0.49471 1.00000
  F11 F 0.02397 0.82206 0.18891 1.00000
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