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Fe5OF11

Alexandria ALEX

Alex-ID: agm005221399 · Space group: P1 (#1)

Basic Information

Formula
Fe5OF11
Alex-ID
agm005221399
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.04
ų
Cell a
5.2540
Å
Cell b
5.5435
Å
Cell c
9.2298
Å
α angle
73.44
°
β angle
90.18
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5OF11
Fe
5.00 · 29.4%
O
1.00 · 5.9%
F
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-2.5965
eV/atom
Corrected total energy
-107.0377
eV
Raw total energy
-92.6704
eV

Electronic Structure

Indirect band gap
1.1071
eV
Direct band gap
1.1548
eV
DOS at Fermi level
-0.0206
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB5C11_0_spg1

Decomposition

FeF3 FeOF FeF2

Computed at

2024-10-09 10:52:08

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: agm005221399).

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 agm005221399
data_agm005221399
_cell_length_a     5.25404
_cell_length_b     5.54352
_cell_length_c     9.22978
_cell_angle_alpha  73.43583
_cell_angle_beta   90.18210
_cell_angle_gamma  116.56162
_cell_volume       228.03800
_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
  Fe1 Fe 0.82252 0.58205 0.39853 1.00000
  Fe2 Fe 0.53272 0.06717 0.14123 1.00000
  Fe3 Fe 0.49910 0.98285 0.50100 1.00000
  Fe4 Fe 0.03258 0.08661 0.66095 1.00000
  Fe5 Fe 0.26891 0.56221 0.91144 1.00000
  O1 O 0.90769 0.25749 0.49528 1.00000
  F1 F 0.95296 0.30841 0.08002 1.00000
  F2 F 0.05051 0.31862 0.79097 1.00000
  F3 F 0.44384 0.30202 0.58913 1.00000
  F4 F 0.54096 0.28217 0.27952 1.00000
  F5 F 0.46623 0.32858 0.97385 1.00000
  F6 F 0.58232 0.79264 0.72915 1.00000
  F7 F 0.60098 0.81907 0.33368 1.00000
  F8 F 0.51150 0.81260 0.02498 1.00000
  F9 F 0.13024 0.83664 0.21056 1.00000
  F10 F 0.06910 0.82079 0.54264 1.00000
  F11 F 0.10021 0.81441 0.83625 1.00000
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