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Mn3(O2F)2

Alexandria ALEX

Alex-ID: agm003222091 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mn3(O2F)2
Alex-ID
agm003222091
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
198.21
ų
Cell a
4.6457
Å
Cell b
4.6457
Å
Cell c
9.1837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0748
eV/atom
Formation energy
-2.1139
eV/atom
Corrected total energy
-138.4159
eV
Raw total energy
-122.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1590
eV
DOS at Fermi level
2.1457
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

A2B3C4_19_spg4

Decomposition

MnO2 MnF2

Computed at

2021-12-16 00:21:44.303976

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: agm003222091).

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 agm003222091
data_agm003222091
_cell_length_a     4.64568
_cell_length_b     4.64570
_cell_length_c     9.18371
_cell_angle_alpha  90.00030
_cell_angle_beta   90.00009
_cell_angle_gamma  90.00289
_cell_volume       198.20701
_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 0.00000 0.01499 1.00000
  Mn2 Mn 0.00000 0.00000 0.33337 1.00000
  Mn3 Mn 0.00000 0.00000 0.65169 1.00000
  Mn4 Mn 0.50001 0.50000 0.83336 1.00000
  Mn5 Mn 0.50000 0.50000 0.15169 1.00000
  Mn6 Mn 0.50000 0.50000 0.51499 1.00000
  O1 O 0.19461 0.80538 0.16850 1.00000
  O2 O 0.19461 0.80539 0.49817 1.00000
  O3 O 0.30537 0.30537 0.99817 1.00000
  O4 O 0.30536 0.30536 0.66850 1.00000
  O5 O 0.69463 0.69463 0.99817 1.00000
  O6 O 0.69464 0.69464 0.66850 1.00000
  O7 O 0.80538 0.19462 0.16850 1.00000
  O8 O 0.80539 0.19461 0.49817 1.00000
  F1 F 0.18194 0.81806 0.83331 1.00000
  F2 F 0.31805 0.31805 0.33331 1.00000
  F3 F 0.68194 0.68195 0.33330 1.00000
  F4 F 0.81806 0.18194 0.83331 1.00000
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