Navigation

HEAS Data Platform · Materials Science Database

Fe4O7F

Alexandria ALEX

Alex-ID: agm005239019 · Space group: Amm2 (#38)

Basic Information

Formula
Fe4O7F
Alex-ID
agm005239019
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
128.32
ų
Cell a
4.6163
Å
Cell b
4.6163
Å
Cell c
6.0245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4O7F
Fe
4.00 · 33.3%
O
7.00 · 58.3%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-1.6204
eV/atom
Corrected total energy
-89.4241
eV
Raw total energy
-73.5761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
5.2374
Total magnetisation
17.2244
μB

Additional Information

Prototype ID

AB4C7_9_spg38

Decomposition

FeOF3 Fe(O2F)2 Fe2O3

Computed at

2023-05-05 08:03:39.394958

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: agm005239019).

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 agm005239019
data_agm005239019
_cell_length_a     4.61634
_cell_length_b     4.61634
_cell_length_c     6.02449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.85982
_cell_volume       128.31785
_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 0.00806 0.99194 0.25817 1.00000
  Fe2 Fe 0.00806 0.99194 0.74183 1.00000
  Fe3 Fe 0.50525 0.49475 0.50000 1.00000
  Fe4 Fe 0.48113 0.51887 0.00000 1.00000
  O1 O 0.20314 0.79686 0.50000 1.00000
  O2 O 0.18235 0.81765 0.00000 1.00000
  O3 O 0.30666 0.30681 0.24721 1.00000
  O4 O 0.30666 0.30681 0.75279 1.00000
  O5 O 0.69319 0.69334 0.24721 1.00000
  O6 O 0.69319 0.69334 0.75279 1.00000
  O7 O 0.81305 0.18695 0.50000 1.00000
  F1 F 0.79925 0.20075 0.00000 1.00000
Get direct link