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Fe3ClF5

Alexandria ALEX

Alex-ID: agm005963700 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3ClF5
Alex-ID
agm005963700
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
252.83
ų
Cell a
3.3905
Å
Cell b
6.7640
Å
Cell c
11.5315
Å
α angle
107.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3ClF5
Fe
6.00 · 33.3%
Cl
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-2.4694
eV/atom
Corrected total energy
-111.9385
eV
Raw total energy
-95.5405
eV

Electronic Structure

Indirect band gap
2.9140
eV
Direct band gap
3.1533
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0056
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

Fe2Cl3F FeF2

Computed at

2023-07-31 20:11:50.653323

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: agm005963700).

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 agm005963700
data_agm005963700
_cell_length_a     3.39054
_cell_length_b     6.76402
_cell_length_c     11.53154
_cell_angle_alpha  107.05463
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.83128
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.31506 0.63011 1.00000
  Fe4 Fe 0.50000 0.16178 0.32355 1.00000
  Fe5 Fe 0.50000 0.83822 0.67645 1.00000
  Fe6 Fe 0.00000 0.68494 0.36989 1.00000
  Cl1 Cl 0.50000 0.39385 0.78769 1.00000
  Cl2 Cl 0.50000 0.60615 0.21231 1.00000
  F1 F 0.00000 0.29836 1.00000 1.00000
  F2 F 0.00000 0.70164 0.00000 1.00000
  F3 F 0.00000 0.02157 0.65268 1.00000
  F4 F 0.50000 0.25686 0.51371 1.00000
  F5 F 0.50000 0.93427 0.86854 1.00000
  F6 F 0.00000 0.63111 0.65268 1.00000
  F7 F 0.00000 0.36889 0.34732 1.00000
  F8 F 0.50000 0.06573 0.13146 1.00000
  F9 F 0.50000 0.74314 0.48629 1.00000
  F10 F 0.00000 0.97843 0.34732 1.00000
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