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Fe4RuCl

Alexandria ALEX

Alex-ID: agm005442777 · Space group: F-43m (#216)

Basic Information

Formula
Fe4RuCl
Alex-ID
agm005442777
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
83.72
ų
Cell a
4.9104
Å
Cell b
4.9104
Å
Cell c
4.9104
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4RuCl
Fe
4.00 · 66.7%
Ru
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8448
eV/atom
Formation energy
0.5590
eV/atom
Corrected total energy
-41.0266
eV
Raw total energy
-41.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1391
Total magnetisation
12.6527
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Fe Ru FeCl2

Computed at

2023-03-19 08:48:28.323770

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: agm005442777).

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 agm005442777
data_agm005442777
_cell_length_a     4.91044
_cell_length_b     4.91044
_cell_length_c     4.91044
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       83.72315
_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 0.87243 0.37586 0.37586 1.00000
  Fe2 Fe 0.37586 0.37586 0.87243 1.00000
  Fe3 Fe 0.37586 0.87243 0.37586 1.00000
  Fe4 Fe 0.37586 0.37586 0.37586 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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