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FeF6

Alexandria ALEX

Alex-ID: agm005240522 · Space group: C2/c (#15)

Basic Information

Formula
FeF6
Alex-ID
agm005240522
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.01
ų
Cell a
5.0813
Å
Cell b
5.0813
Å
Cell c
15.4927
Å
α angle
89.34
°
β angle
89.34
°
γ angle
145.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeF6
Fe
2.00 · 14.3%
F
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.6789
eV/atom
Corrected total energy
-57.4759
eV
Raw total energy
-52.0099
eV

Electronic Structure

Indirect band gap
0.2408
eV
Direct band gap
0.2427
eV
DOS at Fermi level
1.9851
Total magnetisation
7.8380
μB

Additional Information

Prototype ID

AB6_116_spg15

Decomposition

Fe2F13 FeF3

Computed at

2023-05-06 16:06:40.201703

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: agm005240522).

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 agm005240522
data_agm005240522
_cell_length_a     5.08130
_cell_length_b     5.08130
_cell_length_c     15.49272
_cell_angle_alpha  89.33969
_cell_angle_beta   89.33969
_cell_angle_gamma  145.22074
_cell_volume       228.00567
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  F1 F 0.89162 0.99951 0.79508 1.00000
  F2 F 0.10838 0.00049 0.20492 1.00000
  F3 F 0.37207 0.10538 0.03591 1.00000
  F4 F 0.00049 0.10838 0.70492 1.00000
  F5 F 0.62793 0.89462 0.96409 1.00000
  F6 F 0.99951 0.89162 0.29508 1.00000
  F7 F 0.40003 0.05984 0.60142 1.00000
  F8 F 0.89462 0.62793 0.46409 1.00000
  F9 F 0.59997 0.94016 0.39858 1.00000
  F10 F 0.10538 0.37207 0.53591 1.00000
  F11 F 0.94016 0.59997 0.89858 1.00000
  F12 F 0.05984 0.40003 0.10142 1.00000
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