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Mn4O7F

Alexandria ALEX

Alex-ID: agm005289606 · Space group: P1 (#1)

Basic Information

Formula
Mn4O7F
Alex-ID
agm005289606
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.18
ų
Cell a
4.4828
Å
Cell b
4.9577
Å
Cell c
5.4999
Å
α angle
89.72
°
β angle
88.43
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4O7F
Mn
4.00 · 33.3%
O
7.00 · 58.3%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.8796
eV/atom
Corrected total energy
-95.3614
eV
Raw total energy
-83.7219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2127
eV
DOS at Fermi level
2.0895
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB4C7_139_spg1

Decomposition

MnO2 MnF2

Computed at

2023-05-05 08:05:26.109126

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: agm005289606).

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 agm005289606
data_agm005289606
_cell_length_a     4.48276
_cell_length_b     4.95770
_cell_length_c     5.49993
_cell_angle_alpha  89.71708
_cell_angle_beta   88.42508
_cell_angle_gamma  89.53440
_cell_volume       122.17988
_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 0.98936 0.26404 0.14534 1.00000
  Mn2 Mn 0.99251 0.74665 0.83444 1.00000
  Mn3 Mn 0.49697 0.24385 0.64443 1.00000
  Mn4 Mn 0.50864 0.74184 0.36242 1.00000
  O1 O 0.76725 0.08122 0.88993 1.00000
  O2 O 0.76815 0.58326 0.11260 1.00000
  O3 O 0.72325 0.56742 0.60546 1.00000
  O4 O 0.73969 0.07380 0.39140 1.00000
  O5 O 0.26988 0.92001 0.61008 1.00000
  O6 O 0.26556 0.42252 0.39080 1.00000
  O7 O 0.23528 0.42457 0.88951 1.00000
  F1 F 0.24344 0.93082 0.12358 1.00000
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