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MnOF2

Alexandria ALEX

Alex-ID: agm005228223 · Space group: P2_1/c (#14)

Basic Information

Formula
MnOF2
Alex-ID
agm005228223
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
227.42
ų
Cell a
4.9630
Å
Cell b
5.9131
Å
Cell c
7.9364
Å
α angle
77.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOF2
Mn
4.00 · 25.0%
O
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-2.2816
eV/atom
Corrected total energy
-104.3812
eV
Raw total energy
-94.8487
eV

Electronic Structure

Indirect band gap
0.0620
eV
Direct band gap
0.0813
eV
DOS at Fermi level
2.0270
Total magnetisation
19.8587
μB

Additional Information

Prototype ID

ABC2_8754_spg14

Decomposition

Mn(OF)2 MnF2

Computed at

2023-05-07 11:15:34.976370

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: agm005228223).

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 agm005228223
data_agm005228223
_cell_length_a     4.96301
_cell_length_b     5.91311
_cell_length_c     7.93640
_cell_angle_alpha  77.53561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.41877
_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 0.98286 0.61495 0.67190 1.00000
  Mn2 Mn 0.51714 0.11495 0.67190 1.00000
  Mn3 Mn 0.48286 0.88505 0.32810 1.00000
  Mn4 Mn 0.01714 0.38505 0.32810 1.00000
  O1 O 0.40351 0.00431 0.94701 1.00000
  O2 O 0.09649 0.50431 0.94701 1.00000
  O3 O 0.90351 0.49569 0.05299 1.00000
  O4 O 0.59649 0.99569 0.05299 1.00000
  F1 F 0.83160 0.89584 0.74250 1.00000
  F2 F 0.66840 0.39584 0.74250 1.00000
  F3 F 0.32984 0.82680 0.58612 1.00000
  F4 F 0.17016 0.32680 0.58612 1.00000
  F5 F 0.82984 0.67320 0.41388 1.00000
  F6 F 0.67016 0.17320 0.41388 1.00000
  F7 F 0.33160 0.60416 0.25750 1.00000
  F8 F 0.16840 0.10416 0.25750 1.00000
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