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HEAS Data Platform · Materials Science Database

Mn6O5F7

Alexandria ALEX

Alex-ID: agm005227788 · Space group: P1 (#1)

Basic Information

Formula
Mn6O5F7
Alex-ID
agm005227788
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.03
ų
Cell a
4.8384
Å
Cell b
5.7523
Å
Cell c
7.8905
Å
α angle
84.71
°
β angle
85.61
°
γ angle
84.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6O5F7
Mn
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-2.3612
eV/atom
Corrected total energy
-132.2533
eV
Raw total energy
-118.6567
eV

Electronic Structure

Indirect band gap
0.5129
eV
Direct band gap
0.5129
eV
DOS at Fermi level
-0.1583
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

A5B6C7_1_spg1

Decomposition

MnO2 MnF2

Computed at

2023-05-07 18:34:30.138552

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: agm005227788).

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 agm005227788
data_agm005227788
_cell_length_a     4.83836
_cell_length_b     5.75234
_cell_length_c     7.89046
_cell_angle_alpha  84.70646
_cell_angle_beta   85.61229
_cell_angle_gamma  84.15461
_cell_volume       217.03313
_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 0.49527 0.48530 0.00789 1.00000
  Mn2 Mn 0.58613 0.84880 0.66982 1.00000
  Mn3 Mn 0.50267 0.16597 0.32234 1.00000
  Mn4 Mn 0.97475 0.33542 0.67731 1.00000
  Mn5 Mn 0.98801 0.66164 0.32765 1.00000
  Mn6 Mn 0.98418 0.00752 0.99797 1.00000
  O1 O 0.83302 0.05352 0.78002 1.00000
  O2 O 0.70094 0.20585 0.10506 1.00000
  O3 O 0.70038 0.53229 0.79041 1.00000
  O4 O 0.70348 0.88176 0.41610 1.00000
  O5 O 0.28815 0.45311 0.23195 1.00000
  F1 F 0.78919 0.38863 0.43330 1.00000
  F2 F 0.80624 0.69529 0.10959 1.00000
  F3 F 0.29707 0.14277 0.55535 1.00000
  F4 F 0.29922 0.79271 0.90554 1.00000
  F5 F 0.14637 0.62085 0.55699 1.00000
  F6 F 0.18219 0.94137 0.21791 1.00000
  F7 F 0.22276 0.28720 0.89479 1.00000
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