Mn8O13F3

Alexandria ALEX

Alex-ID: agm005250201 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn8O13F3

Alex-ID

agm005250201

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

249.04

Å³

Cell a

5.5302

Cell b

6.7158

Cell c

6.7406

α angle

95.78

β angle

90.81

γ angle

90.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn8O13F3

8.00 · 33.3%

13.00 · 54.2%

3.00 · 12.5%

Energy & Stability

Energy above hull

0.0702

eV/atom

Formation energy

-1.9447

eV/atom

Corrected total energy

-188.7484

Raw total energy

-166.1719

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0588

DOS at Fermi level

4.5919

Total magnetisation

27.0000

μB

Additional Information

Prototype ID

A3B8C13_17_spg1

Decomposition

MnO2 MnF2

Computed at

2023-05-09 21:02:52.006524

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: agm005250201).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005250201
data_agm005250201
_cell_length_a     5.53015
_cell_length_b     6.71576
_cell_length_c     6.74061
_cell_angle_alpha  95.78337
_cell_angle_beta   90.81350
_cell_angle_gamma  90.31331
_cell_volume       249.03525
_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 0.64964 0.37042 0.11728 1.00000
  Mn2 Mn 0.31213 0.12701 0.37878 1.00000
  Mn3 Mn 0.84509 0.86773 0.12050 1.00000
  Mn4 Mn 0.86324 0.38667 0.63539 1.00000
  Mn5 Mn 0.14860 0.13522 0.87652 1.00000
  Mn6 Mn 0.14444 0.62545 0.37202 1.00000
  Mn7 Mn 0.36896 0.61462 0.86701 1.00000
  Mn8 Mn 0.64481 0.87932 0.63720 1.00000
  O1 O 0.89018 0.15142 0.07470 1.00000
  O2 O 0.38420 0.17167 0.09983 1.00000
  O3 O 0.39743 0.57577 0.15016 1.00000
  O4 O 0.37925 0.08045 0.65569 1.00000
  O5 O 0.10397 0.35401 0.43082 1.00000
  O6 O 0.88998 0.10033 0.67527 1.00000
  O7 O 0.88741 0.58787 0.16850 1.00000
  O8 O 0.11292 0.41239 0.83425 1.00000
  O9 O 0.88942 0.66132 0.57922 1.00000
  O10 O 0.10697 0.89582 0.31653 1.00000
  O11 O 0.61100 0.41571 0.84156 1.00000
  O12 O 0.39595 0.66877 0.59105 1.00000
  O13 O 0.61123 0.82421 0.90252 1.00000
  F1 F 0.62091 0.32818 0.41121 1.00000
  F2 F 0.60869 0.92842 0.35670 1.00000
  F3 F 0.13357 0.83723 0.90729 1.00000

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