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CaFe6(OF2)4

Alexandria ALEX

Alex-ID: agm005267197 · Space group: P1 (#1)

Basic Information

Formula
CaFe6(OF2)4
Alex-ID
agm005267197
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.86
ų
Cell a
5.8356
Å
Cell b
6.0518
Å
Cell c
8.2724
Å
α angle
98.87
°
β angle
101.84
°
γ angle
114.40
°

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
0.1228
eV/atom
Formation energy
-2.5009
eV/atom
Corrected total energy
-131.4928
eV
Raw total energy
-112.2856
eV

Electronic Structure

Indirect band gap
1.8444
eV
Direct band gap
1.8597
eV
DOS at Fermi level
0.0000
Total magnetisation
26.0004
μB

Additional Information

Prototype ID

AB4C6D8_15_spg1

Decomposition

Fe3O4 CaF2 FeF2

Computed at

2023-05-08 00:04:23.965869

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: agm005267197).

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 agm005267197
data_agm005267197
_cell_length_a     5.83556
_cell_length_b     6.05178
_cell_length_c     8.27239
_cell_angle_alpha  98.86759
_cell_angle_beta   101.83978
_cell_angle_gamma  114.40035
_cell_volume       250.86112
_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 0.05450 0.25849 0.77477 1.00000
  Fe1 Fe 0.54395 0.68499 0.16496 1.00000
  Fe2 Fe 0.94534 0.30054 0.30385 1.00000
  Fe3 Fe 0.84079 0.63342 0.60303 1.00000
  Fe4 Fe 0.68431 0.40961 0.93332 1.00000
  Fe5 Fe 0.43739 0.00603 0.49546 1.00000
  Fe6 Fe 0.23815 0.99725 0.10930 1.00000
  O1 O 0.67529 0.35283 0.70310 1.00000
  O2 O 0.59691 0.01784 0.27359 1.00000
  O3 O 0.82932 0.74907 0.05471 1.00000
  O4 O 0.38487 0.30696 0.01579 1.00000
  F1 F 0.25817 0.60973 0.29781 1.00000
  F2 F 0.17265 0.96401 0.65359 1.00000
  F3 F 0.67745 0.88607 0.63140 1.00000
  F4 F 0.87056 0.23167 0.01545 1.00000
  F5 F 0.74304 0.57772 0.34093 1.00000
  F6 F 0.25748 0.68014 0.96193 1.00000
  F7 F 0.08764 0.45582 0.56771 1.00000
  F8 F 0.20220 0.12781 0.34930 1.00000
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