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Fe10O9F11

Alexandria ALEX

Alex-ID: agm005277635 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Fe10O9F11
Alex-ID
agm005277635
Elements
3
Sites
30
Space group
Pm (#6)
Crystal system
monoclinic
Volume
339.58
ų
Cell a
15.5243
Å
Cell b
4.6727
Å
Cell c
4.6848
Å
α angle
87.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe10O9F11
Fe
10.00 · 33.3%
O
9.00 · 30.0%
F
11.00 · 36.7%

Energy & Stability

Energy above hull
0.2324
eV/atom
Formation energy
-2.0792
eV/atom
Corrected total energy
-207.2522
eV
Raw total energy
-173.6016
eV

Electronic Structure

Indirect band gap
0.7169
eV
Direct band gap
0.7666
eV
DOS at Fermi level
-0.1666
Total magnetisation
11.0688
μB

Additional Information

Prototype ID

A9B10C11_9_spg6

Decomposition

FeOF FeF2

Computed at

2024-10-09 11:27:27

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: agm005277635).

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 agm005277635
data_agm005277635
_cell_length_a     15.52429
_cell_length_b     4.67266
_cell_length_c     4.68479
_cell_angle_alpha  87.78251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.57933
_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 0.30534 0.99895 0.98344 1.00000
  Fe2 Fe 0.50000 0.00061 0.99155 1.00000
  Fe3 Fe 0.69466 0.99895 0.98344 1.00000
  Fe4 Fe 0.90225 0.95398 0.00847 1.00000
  Fe5 Fe 0.09775 0.95398 0.00847 1.00000
  Fe6 Fe 0.39043 0.53423 0.52560 1.00000
  Fe7 Fe 0.79168 0.50221 0.47304 1.00000
  Fe8 Fe 0.60957 0.53423 0.52560 1.00000
  Fe9 Fe 0.00000 0.52978 0.50555 1.00000
  Fe10 Fe 0.20832 0.50221 0.47304 1.00000
  O1 O 0.39544 0.82241 0.80597 1.00000
  O2 O 0.60456 0.82241 0.80597 1.00000
  O3 O 0.00000 0.79297 0.81567 1.00000
  O4 O 0.29817 0.71355 0.28714 1.00000
  O5 O 0.70183 0.71355 0.28714 1.00000
  O6 O 0.89747 0.67375 0.31310 1.00000
  O7 O 0.10253 0.67375 0.31310 1.00000
  O8 O 0.29487 0.30342 0.69649 1.00000
  O9 O 0.70513 0.30342 0.69649 1.00000
  F1 F 0.80348 0.79641 0.79687 1.00000
  F2 F 0.19652 0.79641 0.79687 1.00000
  F3 F 0.50000 0.70058 0.31869 1.00000
  F4 F 0.50000 0.32946 0.69155 1.00000
  F5 F 0.90204 0.28431 0.70794 1.00000
  F6 F 0.09796 0.28431 0.70794 1.00000
  F7 F 0.39830 0.21829 0.20509 1.00000
  F8 F 0.80307 0.18176 0.18027 1.00000
  F9 F 0.60170 0.21829 0.20509 1.00000
  F10 F 0.19693 0.18176 0.18027 1.00000
  F11 F 0.00000 0.18005 0.21019 1.00000
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