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Fe(CuCl3)2

Alexandria ALEX

Alex-ID: agm005687846 · Space group: C2/c (#15)

Basic Information

Formula
Fe(CuCl3)2
Alex-ID
agm005687846
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
521.51
ų
Cell a
6.4618
Å
Cell b
9.4832
Å
Cell c
9.4832
Å
α angle
87.83
°
β angle
71.53
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuCl3)2
Fe
2.00 · 11.1%
Cu
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.0030
eV/atom
Corrected total energy
-66.6653
eV
Raw total energy
-66.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
19.2415
Total magnetisation
11.8434
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

FeCuCl4 CuCl2

Computed at

2023-07-06 20:15:12.562713

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: agm005687846).

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 agm005687846
data_agm005687846
_cell_length_a     6.46179
_cell_length_b     9.48325
_cell_length_c     9.48325
_cell_angle_alpha  87.83114
_cell_angle_beta   71.52598
_cell_angle_gamma  71.52599
_cell_volume       521.50590
_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 0.23129 0.76871 1.00000
  Fe2 Fe 0.75000 0.76871 0.23129 1.00000
  Cu1 Cu 0.09667 0.66684 0.79997 1.00000
  Cu2 Cu 0.40333 0.20003 0.33316 1.00000
  Cu3 Cu 0.90333 0.33316 0.20003 1.00000
  Cu4 Cu 0.59667 0.79997 0.66684 1.00000
  Cl1 Cl 0.26629 0.80464 0.63747 1.00000
  Cl2 Cl 0.23371 0.36253 0.19536 1.00000
  Cl3 Cl 0.73371 0.19536 0.36253 1.00000
  Cl4 Cl 0.76629 0.63747 0.80464 1.00000
  Cl5 Cl 0.86558 0.77420 0.42852 1.00000
  Cl6 Cl 0.63442 0.57148 0.22580 1.00000
  Cl7 Cl 0.13442 0.22580 0.57148 1.00000
  Cl8 Cl 0.36558 0.42852 0.77420 1.00000
  Cl9 Cl 0.05350 0.76706 0.03606 1.00000
  Cl10 Cl 0.44650 0.96394 0.23294 1.00000
  Cl11 Cl 0.94650 0.23294 0.96394 1.00000
  Cl12 Cl 0.55350 0.03606 0.76706 1.00000
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