Fe10O11F9

Alexandria ALEX

Alex-ID: agm005238992 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Fe10O11F9

Alex-ID

agm005238992

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

329.43

Å³

Cell a

4.6686

Cell b

4.6544

Cell c

15.1641

α angle

90.56

β angle

89.71

γ angle

91.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe10O11F9

10.00 · 33.3%

11.00 · 36.7%

9.00 · 30.0%

Energy & Stability

Energy above hull

0.2745

eV/atom

Formation energy

-1.9205

eV/atom

Corrected total energy

-209.5663

Raw total energy

-174.5111

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0165

DOS at Fermi level

3.3372

Total magnetisation

32.9614

μB

Additional Information

Prototype ID

A9B10C11_23_spg1

Decomposition

FeOF3 FeOF Fe2O3

Computed at

2024-10-14 11:47:11

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: agm005238992).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005238992
data_agm005238992
_cell_length_a     4.66860
_cell_length_b     4.65437
_cell_length_c     15.16415
_cell_angle_alpha  90.56463
_cell_angle_beta   89.70870
_cell_angle_gamma  91.03259
_cell_volume       329.43426
_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 0.99457 0.98752 0.99817 1.00000
  Fe2 Fe 0.03512 0.02061 0.20220 1.00000
  Fe3 Fe 0.98909 0.95492 0.40129 1.00000
  Fe4 Fe 0.03528 0.00718 0.60064 1.00000
  Fe5 Fe 0.02414 0.01059 0.79795 1.00000
  Fe6 Fe 0.52754 0.45485 0.09601 1.00000
  Fe7 Fe 0.47667 0.51875 0.49947 1.00000
  Fe8 Fe 0.48129 0.51800 0.30049 1.00000
  Fe9 Fe 0.45078 0.50537 0.70112 1.00000
  Fe10 Fe 0.45995 0.51369 0.90452 1.00000
  O1 O 0.19354 0.80222 0.30229 1.00000
  O2 O 0.19059 0.80693 0.50252 1.00000
  O3 O 0.19391 0.82513 0.69957 1.00000
  O4 O 0.17735 0.81401 0.89727 1.00000
  O5 O 0.29819 0.28758 0.00038 1.00000
  O6 O 0.32462 0.31625 0.20276 1.00000
  O7 O 0.30911 0.30508 0.59771 1.00000
  O8 O 0.30144 0.30851 0.80113 1.00000
  O9 O 0.69742 0.68738 0.99935 1.00000
  O10 O 0.67301 0.67663 0.39866 1.00000
  O11 O 0.82675 0.17060 0.10015 1.00000
  F1 F 0.21502 0.79025 0.10295 1.00000
  F2 F 0.28607 0.29919 0.39845 1.00000
  F3 F 0.70901 0.70057 0.20205 1.00000
  F4 F 0.70729 0.70946 0.60126 1.00000
  F5 F 0.69839 0.71115 0.79754 1.00000
  F6 F 0.80829 0.18815 0.50064 1.00000
  F7 F 0.79601 0.19985 0.30068 1.00000
  F8 F 0.80287 0.20032 0.89437 1.00000
  F9 F 0.81665 0.20924 0.69839 1.00000

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