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FeOF

Alexandria ALEX

Alex-ID: agm005286371 · Space group: Fddd (#70)

Basic Information

Formula
FeOF
Alex-ID
agm005286371
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
129.20
ų
Cell a
6.1945
Å
Cell b
5.9429
Å
Cell c
5.1846
Å
α angle
67.25
°
β angle
62.22
°
γ angle
50.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeOF
Fe
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-2.1932
eV/atom
Corrected total energy
-85.6847
eV
Raw total energy
-71.9436
eV

Electronic Structure

Indirect band gap
1.4473
eV
Direct band gap
1.7202
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

FeOF

Computed at

2023-05-06 00:45:26.091169

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: agm005286371).

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 agm005286371
data_agm005286371
_cell_length_a     6.19445
_cell_length_b     5.94294
_cell_length_c     5.18464
_cell_angle_alpha  67.25294
_cell_angle_beta   62.22390
_cell_angle_gamma  50.52315
_cell_volume       129.20203
_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 0.79797 0.20203 0.79797 1.00000
  Fe2 Fe 0.04797 0.45203 0.04797 1.00000
  Fe3 Fe 0.20203 0.79797 0.20203 1.00000
  Fe4 Fe 0.45203 0.04797 0.45203 1.00000
  O1 O 0.86436 0.86436 0.13564 1.00000
  O2 O 0.13564 0.13564 0.86436 1.00000
  O3 O 0.11436 0.11436 0.38564 1.00000
  O4 O 0.38564 0.38564 0.11436 1.00000
  F1 F 0.62500 0.12500 0.62500 1.00000
  F2 F 0.62500 0.62500 0.12500 1.00000
  F3 F 0.12500 0.62500 0.62500 1.00000
  F4 F 0.62500 0.62500 0.62500 1.00000
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