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Fe4OF8

Alexandria ALEX

Alex-ID: agm097351671 · Space group: P1 (#1)

Basic Information

Formula
Fe4OF8
Alex-ID
agm097351671
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.66
ų
Cell a
3.2204
Å
Cell b
8.1630
Å
Cell c
8.0378
Å
α angle
61.22
°
β angle
97.40
°
γ angle
93.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4OF8
Fe
4.00 · 30.8%
O
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-2.5005
eV/atom
Corrected total energy
-82.6794
eV
Raw total energy
-71.0451
eV

Electronic Structure

Indirect band gap
0.0647
eV
Direct band gap
0.0647
eV
DOS at Fermi level
4.1217
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

FeF3 FeOF FeF2

Computed at

2025-06-17 23:32:07

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: agm097351671).

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 agm097351671
data_agm097351671
_cell_length_a     3.22036
_cell_length_b     8.16299
_cell_length_c     8.03778
_cell_angle_alpha  61.22311
_cell_angle_beta   97.39623
_cell_angle_gamma  93.22264
_cell_volume       183.65593
_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 0.00887 0.99330 0.00132 1.00000
  Fe2 Fe 0.92920 0.52235 0.02892 1.00000
  Fe3 Fe 0.54448 0.37540 0.65919 1.00000
  Fe4 Fe 0.23114 0.84656 0.53794 1.00000
  O1 O 0.48144 0.09037 0.87454 1.00000
  F1 F 0.46333 0.39769 0.18200 1.00000
  F2 F 0.98121 0.72395 0.09652 1.00000
  F3 F 0.66312 0.67106 0.53867 1.00000
  F4 F 0.77745 0.97221 0.57414 1.00000
  F5 F 0.11352 0.98527 0.23984 1.00000
  F6 F 0.01466 0.37969 0.51391 1.00000
  F7 F 0.90597 0.37580 0.89804 1.00000
  F8 F 0.38561 0.66634 0.85496 1.00000
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