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Mn3(O2F)2

Alexandria ALEX

Alex-ID: agm005252076 · Space group: P-1 (#2)

Basic Information

Formula
Mn3(O2F)2
Alex-ID
agm005252076
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.43
ų
Cell a
4.6697
Å
Cell b
5.5252
Å
Cell c
7.7083
Å
α angle
85.24
°
β angle
86.36
°
γ angle
86.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(O2F)2
Mn
6.00 · 33.3%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-2.1259
eV/atom
Corrected total energy
-138.6309
eV
Raw total energy
-122.9275
eV

Electronic Structure

Indirect band gap
0.0339
eV
Direct band gap
0.1542
eV
DOS at Fermi level
3.5859
Total magnetisation
21.9999
μB

Additional Information

Prototype ID

A2B3C4_20_spg2

Decomposition

MnO2 MnF2

Computed at

2023-05-07 17:26:41.549366

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: agm005252076).

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 agm005252076
data_agm005252076
_cell_length_a     4.66973
_cell_length_b     5.52523
_cell_length_c     7.70829
_cell_angle_alpha  85.24121
_cell_angle_beta   86.36430
_cell_angle_gamma  86.23202
_cell_volume       197.43399
_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 0.47626 0.14941 0.82452 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.52374 0.85059 0.17548 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Mn5 Mn 0.98250 0.32082 0.16325 1.00000
  Mn6 Mn 0.01750 0.67918 0.83675 1.00000
  O1 O 0.80380 0.03802 0.27207 1.00000
  O2 O 0.69190 0.86993 0.93572 1.00000
  O3 O 0.69475 0.19974 0.60317 1.00000
  O4 O 0.69550 0.53992 0.26850 1.00000
  O5 O 0.30525 0.80026 0.39683 1.00000
  O6 O 0.30810 0.13007 0.06428 1.00000
  O7 O 0.30450 0.46008 0.73150 1.00000
  O8 O 0.19620 0.96198 0.72793 1.00000
  F1 F 0.80856 0.70714 0.59591 1.00000
  F2 F 0.80176 0.37931 0.92010 1.00000
  F3 F 0.19144 0.29286 0.40409 1.00000
  F4 F 0.19824 0.62069 0.07990 1.00000
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