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CaFe2F6

Alexandria ALEX

Alex-ID: agm005708651 · Space group: C2/c (#15)

Basic Information

Formula
CaFe2F6
Alex-ID
agm005708651
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.63
ų
Cell a
6.3230
Å
Cell b
7.4202
Å
Cell c
7.4202
Å
α angle
95.93
°
β angle
73.27
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2F6
Ca
2.00 · 11.1%
Fe
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-3.1330
eV/atom
Corrected total energy
-111.2959
eV
Raw total energy
-100.3638
eV

Electronic Structure

Indirect band gap
3.1970
eV
Direct band gap
3.2164
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C6_866_spg15

Decomposition

FeF2 CaF2

Computed at

2023-07-07 02:59:44.721353

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: agm005708651).

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 agm005708651
data_agm005708651
_cell_length_a     6.32303
_cell_length_b     7.42015
_cell_length_c     7.42015
_cell_angle_alpha  95.93301
_cell_angle_beta   73.26820
_cell_angle_gamma  73.26821
_cell_volume       312.63003
_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 0.25000 0.91488 0.08512 1.00000
  Ca2 Ca 0.75000 0.08512 0.91488 1.00000
  Fe1 Fe 0.17737 0.45428 0.26550 1.00000
  Fe2 Fe 0.67737 0.26550 0.45428 1.00000
  Fe3 Fe 0.32263 0.73450 0.54572 1.00000
  Fe4 Fe 0.82263 0.54572 0.73450 1.00000
  F1 F 0.35273 0.19087 0.08447 1.00000
  F2 F 0.85273 0.08447 0.19087 1.00000
  F3 F 0.14727 0.91553 0.80913 1.00000
  F4 F 0.64727 0.80913 0.91553 1.00000
  F5 F 0.16821 0.64050 0.10473 1.00000
  F6 F 0.66821 0.10473 0.64050 1.00000
  F7 F 0.33179 0.89527 0.35950 1.00000
  F8 F 0.83179 0.35950 0.89527 1.00000
  F9 F 0.47483 0.45022 0.33797 1.00000
  F10 F 0.97483 0.33797 0.45022 1.00000
  F11 F 0.02517 0.66203 0.54978 1.00000
  F12 F 0.52517 0.54978 0.66203 1.00000
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