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MnOF3

Alexandria ALEX

Alex-ID: agm002176367 · Space group: C2 (#5)

Basic Information

Formula
MnOF3
Alex-ID
agm002176367
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
131.58
ų
Cell a
5.0296
Å
Cell b
5.4789
Å
Cell c
5.4789
Å
α angle
60.64
°
β angle
89.47
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOF3
Mn
2.00 · 20.0%
O
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4045
eV/atom
Formation energy
-1.8732
eV/atom
Corrected total energy
-55.5106
eV
Raw total energy
-50.7443
eV

Electronic Structure

Indirect band gap
0.3615
eV
Direct band gap
0.4235
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_21_spg5

Decomposition

Mn(OF2)2 MnF3 Mn(O2F)2

Computed at

2018-06-09 16:32:00

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: agm002176367).

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 agm002176367
data_agm002176367
_cell_length_a     5.02957
_cell_length_b     5.47888
_cell_length_c     5.47886
_cell_angle_alpha  60.64443
_cell_angle_beta   89.46669
_cell_angle_gamma  89.46695
_cell_volume       131.58367
_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 0.75000 0.64949 0.35051 1.00000
  Mn2 Mn 0.24999 0.36487 0.63513 1.00000
  O1 O 0.06598 0.71413 0.49790 1.00000
  O2 O 0.43401 0.50210 0.28587 1.00000
  F1 F 0.88855 0.74305 0.02152 1.00000
  F2 F 0.56700 0.49824 0.71574 1.00000
  F3 F 0.11073 0.25866 0.97266 1.00000
  F4 F 0.93299 0.28426 0.50178 1.00000
  F5 F 0.38929 0.02736 0.74131 1.00000
  F6 F 0.61146 0.97849 0.25693 1.00000
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