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FeH2F6

Alexandria ALEX

Alex-ID: agm003496201 · Space group: R3 (#146)

Basic Information

Formula
FeH2F6
Alex-ID
agm003496201
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
83.16
ų
Cell a
4.4403
Å
Cell b
4.4403
Å
Cell c
5.5039
Å
α angle
66.21
°
β angle
66.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2F6
Fe
1.00 · 11.1%
H
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4582
eV/atom
Formation energy
-1.6371
eV/atom
Corrected total energy
-38.1991
eV
Raw total energy
-35.4661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4229
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_975_spg146

Decomposition

HF8 FeF3 HF

Computed at

2022-02-24 17:31:38.676768

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: agm003496201).

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 agm003496201
data_agm003496201
_cell_length_a     4.44027
_cell_length_b     4.44027
_cell_length_c     5.50391
_cell_angle_alpha  66.21072
_cell_angle_beta   66.21072
_cell_angle_gamma  60.00000
_cell_volume       83.16045
_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 0.33302 0.33302 0.00095 1.00000
  H1 H 0.74296 0.74296 0.77111 1.00000
  H2 H 0.59045 0.59045 0.22863 1.00000
  F1 F 0.72270 0.44349 0.77459 1.00000
  F2 F 0.05922 0.72270 0.77459 1.00000
  F3 F 0.44349 0.05922 0.77459 1.00000
  F4 F 0.29255 0.57299 0.22616 1.00000
  F5 F 0.90830 0.29255 0.22616 1.00000
  F6 F 0.57299 0.90830 0.22616 1.00000
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