Mn8O13F3

Alexandria ALEX

Alex-ID: agm005275032 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mn8O13F3

Alex-ID

agm005275032

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

248.18

Å³

Cell a

5.5187

Cell b

6.6971

Cell c

6.7526

α angle

96.00

β angle

90.63

γ angle

90.30

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

0.0696

eV/atom

Formation energy

-1.9454

eV/atom

Corrected total energy

-188.7637

Raw total energy

-166.1871

Electronic Structure

Indirect band gap

0.0108

Direct band gap

0.1135

DOS at Fermi level

4.0069

Total magnetisation

27.0000

μB

Additional Information

Prototype ID

A3B8C13_17_spg1

Decomposition

MnO2 MnF2

Computed at

2023-05-09 21:08:15.378697

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: agm005275032).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005275032
data_agm005275032
_cell_length_a     5.51865
_cell_length_b     6.69710
_cell_length_c     6.75258
_cell_angle_alpha  96.00209
_cell_angle_beta   90.62666
_cell_angle_gamma  90.30122
_cell_volume       248.18034
_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 0.35338 0.87284 0.62540 1.00000
  Mn2 Mn 0.66817 0.62197 0.88434 1.00000
  Mn3 Mn 0.17276 0.86510 0.12286 1.00000
  Mn4 Mn 0.11585 0.37769 0.62495 1.00000
  Mn5 Mn 0.85821 0.12001 0.86566 1.00000
  Mn6 Mn 0.85409 0.63180 0.37216 1.00000
  Mn7 Mn 0.64804 0.12989 0.37433 1.00000
  Mn8 Mn 0.35776 0.37317 0.12439 1.00000
  O1 O 0.11564 0.91948 0.84551 1.00000
  O2 O 0.61666 0.90050 0.82945 1.00000
  O3 O 0.61202 0.84997 0.42639 1.00000
  O4 O 0.61415 0.33971 0.92219 1.00000
  O5 O 0.88448 0.57943 0.65255 1.00000
  O6 O 0.10195 0.32927 0.90286 1.00000
  O7 O 0.11435 0.83149 0.40191 1.00000
  O8 O 0.88363 0.17058 0.59669 1.00000
  O9 O 0.09961 0.42097 0.34604 1.00000
  O10 O 0.89744 0.67874 0.10120 1.00000
  O11 O 0.39421 0.64905 0.07116 1.00000
  O12 O 0.60745 0.41269 0.32829 1.00000
  O13 O 0.38805 0.09637 0.17777 1.00000
  F1 F 0.37842 0.57045 0.67078 1.00000
  F2 F 0.36785 0.17879 0.58816 1.00000
  F3 F 0.89584 0.08002 0.14493 1.00000

Get direct link