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MnOF

Alexandria ALEX

Alex-ID: agm005283750 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
MnOF
Alex-ID
agm005283750
Elements
3
Sites
24
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
269.90
ų
Cell a
2.9868
Å
Cell b
4.8053
Å
Cell c
18.8986
Å
α angle
84.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOF
Mn
8.00 · 33.3%
O
8.00 · 33.3%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.3302
eV/atom
Formation energy
-2.0572
eV/atom
Corrected total energy
-173.7598
eV
Raw total energy
-154.6946
eV

Electronic Structure

Indirect band gap
0.2803
eV
Direct band gap
0.2803
eV
DOS at Fermi level
0.4535
Total magnetisation
17.9868
μB

Additional Information

Prototype ID

ABC_126_spg10

Decomposition

MnO2 MnF2

Computed at

2023-05-10 05:50:00.182179

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: agm005283750).

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 agm005283750
data_agm005283750
_cell_length_a     2.98677
_cell_length_b     4.80533
_cell_length_c     18.89864
_cell_angle_alpha  84.30407
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.90192
_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 0.09775 0.88094 1.00000
  Mn2 Mn 0.00000 0.90225 0.11906 1.00000
  Mn3 Mn 0.00000 0.97037 0.37311 1.00000
  Mn4 Mn 0.00000 0.02963 0.62689 1.00000
  Mn5 Mn 0.50000 0.50000 0.00000 1.00000
  Mn6 Mn 0.50000 0.43822 0.24565 1.00000
  Mn7 Mn 0.50000 0.50000 0.50000 1.00000
  Mn8 Mn 0.50000 0.56178 0.75435 1.00000
  O1 O 0.50000 0.76503 0.06757 1.00000
  O2 O 0.00000 0.67429 0.44712 1.00000
  O3 O 0.00000 0.61268 0.19321 1.00000
  O4 O 0.00000 0.73255 0.70070 1.00000
  O5 O 0.00000 0.26745 0.29930 1.00000
  O6 O 0.00000 0.32571 0.55288 1.00000
  O7 O 0.00000 0.38732 0.80679 1.00000
  O8 O 0.50000 0.23497 0.93243 1.00000
  F1 F 0.50000 0.79202 0.32613 1.00000
  F2 F 0.50000 0.85096 0.57997 1.00000
  F3 F 0.50000 0.90625 0.83311 1.00000
  F4 F 0.00000 0.71357 0.95002 1.00000
  F5 F 0.00000 0.28643 0.04998 1.00000
  F6 F 0.50000 0.09375 0.16689 1.00000
  F7 F 0.50000 0.14904 0.42003 1.00000
  F8 F 0.50000 0.20798 0.67387 1.00000
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