Fe10O19F

Alexandria ALEX

Alex-ID: agm005258940 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Fe10O19F

Alex-ID

agm005258940

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

317.27

Å³

Cell a

4.6643

Cell b

5.5085

Cell c

12.5543

α angle

100.35

β angle

90.39

γ angle

90.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe10O19F

10.00 · 33.3%

19.00 · 63.3%

1.00 · 3.3%

Energy & Stability

Energy above hull

0.1326

eV/atom

Formation energy

-1.4803

eV/atom

Corrected total energy

-224.6613

Raw total energy

-183.9878

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0314

DOS at Fermi level

10.0286

Total magnetisation

0.4817

μB

Additional Information

Prototype ID

AB10C19_3_spg1

Decomposition

FeO4 Fe(O2F)2 Fe2O3

Computed at

2023-05-14 09:36:51.186333

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: agm005258940).

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 agm005258940
data_agm005258940
_cell_length_a     4.66431
_cell_length_b     5.50852
_cell_length_c     12.55433
_cell_angle_alpha  100.34767
_cell_angle_beta   90.38949
_cell_angle_gamma  90.79932
_cell_volume       317.27250
_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 0.50245 0.51270 0.00083 1.00000
  Fe2 Fe 0.49930 0.88797 0.60125 1.00000
  Fe3 Fe 0.50183 0.69693 0.80023 1.00000
  Fe4 Fe 0.49624 0.09221 0.39800 1.00000
  Fe5 Fe 0.51884 0.29070 0.19527 1.00000
  Fe6 Fe 0.99437 0.39056 0.60120 1.00000
  Fe7 Fe 0.99599 0.81163 0.19674 1.00000
  Fe8 Fe 0.00074 0.19878 0.80032 1.00000
  Fe9 Fe 0.98417 0.60053 0.40529 1.00000
  Fe10 Fe 0.00756 0.00819 0.99833 1.00000
  O1 O 0.81053 0.44192 0.73824 1.00000
  O2 O 0.81938 0.05968 0.13504 1.00000
  O3 O 0.81132 0.85166 0.33394 1.00000
  O4 O 0.81810 0.25183 0.93713 1.00000
  O5 O 0.80430 0.64254 0.54582 1.00000
  O6 O 0.69161 0.75315 0.93694 1.00000
  O7 O 0.68944 0.14087 0.53735 1.00000
  O8 O 0.68147 0.35139 0.33945 1.00000
  O9 O 0.69698 0.56406 0.13886 1.00000
  O10 O 0.68169 0.94743 0.74013 1.00000
  O11 O 0.30473 0.64594 0.66480 1.00000
  O12 O 0.30337 0.04871 0.26000 1.00000
  O13 O 0.31406 0.45511 0.86319 1.00000
  O14 O 0.31872 0.26310 0.05933 1.00000
  O15 O 0.31406 0.83920 0.46175 1.00000
  O16 O 0.18758 0.95376 0.86155 1.00000
  O17 O 0.18975 0.76581 0.06125 1.00000
  O18 O 0.18484 0.34169 0.46714 1.00000
  O19 O 0.18298 0.14545 0.66339 1.00000
  F1 F 0.19359 0.54651 0.25724 1.00000

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