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HEAS Data Platform · Materials Science Database

Fe6O5F7

Alexandria ALEX

Alex-ID: agm005240281 · Space group: C2 (#5)

Basic Information

Formula
Fe6O5F7
Alex-ID
agm005240281
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
204.88
ų
Cell a
5.6363
Å
Cell b
5.6363
Å
Cell c
7.1603
Å
α angle
72.80
°
β angle
72.80
°
γ angle
76.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6O5F7
Fe
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
-2.0701
eV/atom
Corrected total energy
-122.7734
eV
Raw total energy
-102.8640
eV

Electronic Structure

Indirect band gap
0.5692
eV
Direct band gap
0.6565
eV
DOS at Fermi level
-0.1155
Total magnetisation
20.9989
μB

Additional Information

Prototype ID

A5B6C7_5_spg8

Decomposition

FeOF FeF2

Computed at

2023-05-07 18:00:16.714717

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: agm005240281).

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 agm005240281
data_agm005240281
_cell_length_a     5.63627
_cell_length_b     5.63627
_cell_length_c     7.16035
_cell_angle_alpha  72.79860
_cell_angle_beta   72.79860
_cell_angle_gamma  76.47637
_cell_volume       204.88455
_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 0.66427 0.33573 0.00000 1.00000
  Fe2 Fe 0.99582 0.66974 0.15277 1.00000
  Fe3 Fe 0.69121 0.30879 0.50000 1.00000
  Fe4 Fe 0.01510 0.69677 0.66622 1.00000
  Fe5 Fe 0.30323 0.98490 0.33378 1.00000
  Fe6 Fe 0.33026 0.00418 0.84723 1.00000
  O1 O 0.10862 0.77930 0.87148 1.00000
  O2 O 0.76846 0.43654 0.19705 1.00000
  O3 O 0.56346 0.23154 0.80295 1.00000
  O4 O 0.22070 0.89138 0.12852 1.00000
  O5 O 0.96386 0.03614 0.50000 1.00000
  F1 F 0.68224 0.99113 0.16801 1.00000
  F2 F 0.38456 0.61544 0.50000 1.00000
  F3 F 0.42868 0.09061 0.54200 1.00000
  F4 F 0.90939 0.57132 0.45800 1.00000
  F5 F 0.31994 0.35869 0.16608 1.00000
  F6 F 0.64131 0.68006 0.83392 1.00000
  F7 F 0.00887 0.31776 0.83199 1.00000
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