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Mn3O5F

Alexandria ALEX

Alex-ID: agm005266796 · Space group: P1 (#1)

Basic Information

Formula
Mn3O5F
Alex-ID
agm005266796
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.09
ų
Cell a
5.4438
Å
Cell b
5.4501
Å
Cell c
7.1045
Å
α angle
72.98
°
β angle
72.94
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3O5F
Mn
6.00 · 33.3%
O
10.00 · 55.6%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-1.9374
eV/atom
Corrected total energy
-142.3144
eV
Raw total energy
-125.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
3.5978
Total magnetisation
19.9961
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

MnO2 MnF2

Computed at

2023-05-07 18:07:54.110423

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: agm005266796).

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 agm005266796
data_agm005266796
_cell_length_a     5.44382
_cell_length_b     5.45007
_cell_length_c     7.10449
_cell_angle_alpha  72.98004
_cell_angle_beta   72.94056
_cell_angle_gamma  72.27366
_cell_volume       187.09393
_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 0.31594 0.33110 0.17465 1.00000
  Mn2 Mn 0.65633 0.66776 0.33226 1.00000
  Mn3 Mn 0.33975 0.35063 0.66697 1.00000
  Mn4 Mn 0.66916 0.68439 0.83033 1.00000
  Mn5 Mn 0.99019 0.99538 0.48971 1.00000
  Mn6 Mn 0.02060 0.97780 0.00935 1.00000
  O1 O 0.35017 0.97101 0.33340 1.00000
  O2 O 0.02927 0.64874 0.66735 1.00000
  O3 O 0.43248 0.43127 0.37299 1.00000
  O4 O 0.77251 0.76672 0.03916 1.00000
  O5 O 0.88875 0.89252 0.30073 1.00000
  O6 O 0.23637 0.22847 0.96107 1.00000
  O7 O 0.57206 0.56772 0.62816 1.00000
  O8 O 0.64012 0.03617 0.66633 1.00000
  O9 O 0.96320 0.35768 0.33397 1.00000
  O10 O 0.31402 0.68474 0.99999 1.00000
  F1 F 0.10397 0.11031 0.69472 1.00000
  F2 F 0.70513 0.29760 0.99887 1.00000
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