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FeOF

Alexandria ALEX

Alex-ID: agm005253223 · Space group: P2_1/c (#14)

Basic Information

Formula
FeOF
Alex-ID
agm005253223
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
140.78
ų
Cell a
4.7832
Å
Cell b
5.6720
Å
Cell c
5.6997
Å
α angle
65.56
°
β angle
90.00
°
γ angle
90.00
°

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
0.0539
eV/atom
Formation energy
-2.2106
eV/atom
Corrected total energy
-85.8930
eV
Raw total energy
-72.1519
eV

Electronic Structure

Indirect band gap
1.7195
eV
Direct band gap
1.7195
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0013
μB

Additional Information

Prototype ID

ABC_502_spg14

Decomposition

FeOF

Computed at

2023-05-06 00:47:30.994012

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: agm005253223).

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 agm005253223
data_agm005253223
_cell_length_a     4.78318
_cell_length_b     5.67202
_cell_length_c     5.69973
_cell_angle_alpha  65.55698
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.77590
_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 0.47860 0.72017 0.75165 1.00000
  Fe2 Fe 0.52140 0.27983 0.24835 1.00000
  Fe3 Fe 0.97860 0.27983 0.74835 1.00000
  Fe4 Fe 0.02140 0.72017 0.25165 1.00000
  O1 O 0.19307 0.59967 0.58984 1.00000
  O2 O 0.30693 0.59967 0.08984 1.00000
  O3 O 0.69307 0.40033 0.91016 1.00000
  O4 O 0.80693 0.40033 0.41016 1.00000
  F1 F 0.18892 0.09311 0.10152 1.00000
  F2 F 0.31108 0.09311 0.60152 1.00000
  F3 F 0.68892 0.90689 0.39848 1.00000
  F4 F 0.81108 0.90689 0.89848 1.00000
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