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CaFe6(OF2)4

Alexandria ALEX

Alex-ID: agm005284128 · Space group: P1 (#1)

Basic Information

Formula
CaFe6(OF2)4
Alex-ID
agm005284128
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.14
ų
Cell a
5.8235
Å
Cell b
5.9863
Å
Cell c
7.9988
Å
α angle
102.95
°
β angle
97.49
°
γ angle
111.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe6(OF2)4
Ca
1.00 · 5.3%
Fe
6.00 · 31.6%
O
4.00 · 21.1%
F
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-2.4848
eV/atom
Corrected total energy
-131.1872
eV
Raw total energy
-111.9800
eV

Electronic Structure

Indirect band gap
1.6567
eV
Direct band gap
1.6734
eV
DOS at Fermi level
0.0000
Total magnetisation
26.0022
μB

Additional Information

Prototype ID

AB4C6D8_17_spg1

Decomposition

Fe3O4 CaF2 FeF2

Computed at

2023-05-08 00:08:31.414267

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: agm005284128).

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 agm005284128
data_agm005284128
_cell_length_a     5.82354
_cell_length_b     5.98630
_cell_length_c     7.99876
_cell_angle_alpha  102.94996
_cell_angle_beta   97.48981
_cell_angle_gamma  111.82605
_cell_volume       245.13919
_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
  Ca1 Ca 0.93921 0.43730 0.10283 1.00000
  Fe1 Fe 0.51307 0.54361 0.19573 1.00000
  Fe2 Fe 0.38693 0.08851 0.34624 1.00000
  Fe3 Fe 0.70432 0.00292 0.65306 1.00000
  Fe4 Fe 0.35508 0.41858 0.80778 1.00000
  Fe5 Fe 0.00396 0.51587 0.51389 1.00000
  Fe6 Fe 0.97291 0.91442 0.95843 1.00000
  O1 O 0.00536 0.32088 0.67144 1.00000
  O2 O 0.69251 0.37190 0.33037 1.00000
  O3 O 0.22632 0.27847 0.99082 1.00000
  O4 O 0.68088 0.61377 0.98237 1.00000
  F1 F 0.11182 0.77570 0.37769 1.00000
  F2 F 0.39385 0.67774 0.65205 1.00000
  F3 F 0.92899 0.77807 0.67975 1.00000
  F4 F 0.24192 0.81095 0.08130 1.00000
  F5 F 0.61356 0.87405 0.37562 1.00000
  F6 F 0.69663 0.06577 0.91647 1.00000
  F7 F 0.45510 0.20389 0.63529 1.00000
  F8 F 0.16091 0.32424 0.32888 1.00000
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