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FeOF

Alexandria ALEX

Alex-ID: agm005268236 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
FeOF
Alex-ID
agm005268236
Elements
3
Sites
12
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
139.57
ų
Cell a
4.7691
Å
Cell b
4.7691
Å
Cell c
6.1364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.03
°

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
0.0545
eV/atom
Formation energy
-2.2100
eV/atom
Corrected total energy
-85.8859
eV
Raw total energy
-72.1448
eV

Electronic Structure

Indirect band gap
1.7851
eV
Direct band gap
1.8395
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9858
μB

Additional Information

Prototype ID

ABC_347_spg92

Decomposition

FeOF

Computed at

2023-05-06 00:45:55.090876

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: agm005268236).

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 agm005268236
data_agm005268236
_cell_length_a     4.76909
_cell_length_b     4.76909
_cell_length_c     6.13642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.03026
_cell_volume       139.56820
_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 0.98474 0.05714 0.75000 1.00000
  Fe2 Fe 0.05714 0.98474 0.25000 1.00000
  Fe3 Fe 0.48104 0.48104 0.50000 1.00000
  Fe4 Fe 0.48104 0.48104 0.00000 1.00000
  O1 O 0.19231 0.19231 0.50000 1.00000
  O2 O 0.19231 0.19231 0.00000 1.00000
  O3 O 0.32453 0.68240 0.25000 1.00000
  O4 O 0.68240 0.32453 0.75000 1.00000
  F1 F 0.29024 0.70307 0.75000 1.00000
  F2 F 0.70307 0.29024 0.25000 1.00000
  F3 F 0.80558 0.80558 0.50000 1.00000
  F4 F 0.80558 0.80558 0.00000 1.00000
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