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Mn2O3F

Alexandria ALEX

Alex-ID: agm005282690 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mn2O3F
Alex-ID
agm005282690
Elements
3
Sites
30
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
316.80
ų
Cell a
4.5786
Å
Cell b
4.5786
Å
Cell c
15.1250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2O3F
Mn
10.00 · 33.3%
O
15.00 · 50.0%
F
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-2.0337
eV/atom
Corrected total energy
-234.1823
eV
Raw total energy
-206.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
6.6386
Total magnetisation
34.9956
μB

Additional Information

Prototype ID

AB2C3_107_spg38

Decomposition

MnO2 MnF2

Computed at

2023-05-14 13:52:21.257749

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: agm005282690).

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 agm005282690
data_agm005282690
_cell_length_a     4.57855
_cell_length_b     4.57855
_cell_length_c     15.12498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.33940
_cell_volume       316.80294
_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 0.00217 0.99783 0.60003 1.00000
  Mn2 Mn 0.00217 0.99783 0.39997 1.00000
  Mn3 Mn 0.99927 0.00073 0.20003 1.00000
  Mn4 Mn 0.99927 0.00073 0.79997 1.00000
  Mn5 Mn 0.01135 0.98865 0.00000 1.00000
  Mn6 Mn 0.52533 0.47467 0.69979 1.00000
  Mn7 Mn 0.52533 0.47467 0.30021 1.00000
  Mn8 Mn 0.47809 0.52191 0.50000 1.00000
  Mn9 Mn 0.47935 0.52065 0.10035 1.00000
  Mn10 Mn 0.47935 0.52065 0.89965 1.00000
  O1 O 0.18880 0.81120 0.10074 1.00000
  O2 O 0.18941 0.81059 0.50000 1.00000
  O3 O 0.18880 0.81120 0.89926 1.00000
  O4 O 0.31537 0.30176 0.19954 1.00000
  O5 O 0.31003 0.30687 0.39995 1.00000
  O6 O 0.31003 0.30687 0.60005 1.00000
  O7 O 0.31537 0.30176 0.80046 1.00000
  O8 O 0.28775 0.32201 0.00000 1.00000
  O9 O 0.69824 0.68463 0.19954 1.00000
  O10 O 0.69313 0.68997 0.39995 1.00000
  O11 O 0.69313 0.68997 0.60005 1.00000
  O12 O 0.69824 0.68463 0.80046 1.00000
  O13 O 0.67799 0.71225 0.00000 1.00000
  O14 O 0.81411 0.18589 0.30008 1.00000
  O15 O 0.81411 0.18589 0.69992 1.00000
  F1 F 0.22268 0.77732 0.29902 1.00000
  F2 F 0.22268 0.77732 0.70098 1.00000
  F3 F 0.78125 0.21875 0.50000 1.00000
  F4 F 0.78859 0.21141 0.09394 1.00000
  F5 F 0.78859 0.21141 0.90606 1.00000
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