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FeH2F6

Alexandria ALEX

Alex-ID: agm005685370 · Space group: C2/c (#15)

Basic Information

Formula
FeH2F6
Alex-ID
agm005685370
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.87
ų
Cell a
4.8774
Å
Cell b
7.0559
Å
Cell c
7.0559
Å
α angle
80.82
°
β angle
84.58
°
γ angle
84.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2F6
Fe
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-2.0283
eV/atom
Corrected total energy
-83.4398
eV
Raw total energy
-77.9738
eV

Electronic Structure

Indirect band gap
1.1756
eV
Direct band gap
1.1780
eV
DOS at Fermi level
-0.0155
Total magnetisation
8.1957
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

HF8 FeF3 HF

Computed at

2023-07-07 07:48:04.078730

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: agm005685370).

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 agm005685370
data_agm005685370
_cell_length_a     4.87743
_cell_length_b     7.05592
_cell_length_c     7.05592
_cell_angle_alpha  80.81981
_cell_angle_beta   84.57923
_cell_angle_gamma  84.57927
_cell_volume       237.86571
_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 0.25000 0.09980 0.90020 1.00000
  Fe2 Fe 0.75000 0.90020 0.09980 1.00000
  H1 H 0.15644 0.65052 0.62107 1.00000
  H2 H 0.34356 0.37893 0.34948 1.00000
  H3 H 0.84356 0.34948 0.37893 1.00000
  H4 H 0.65644 0.62107 0.65052 1.00000
  F1 F 0.33998 0.68986 0.58000 1.00000
  F2 F 0.16002 0.42000 0.31014 1.00000
  F3 F 0.66002 0.31014 0.42000 1.00000
  F4 F 0.83998 0.58000 0.68986 1.00000
  F5 F 0.84890 0.87289 0.33471 1.00000
  F6 F 0.65110 0.66529 0.12711 1.00000
  F7 F 0.15110 0.12711 0.66529 1.00000
  F8 F 0.34890 0.33471 0.87289 1.00000
  F9 F 0.12048 0.84909 0.95654 1.00000
  F10 F 0.37952 0.04346 0.15091 1.00000
  F11 F 0.87952 0.15091 0.04346 1.00000
  F12 F 0.62048 0.95654 0.84909 1.00000
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