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Fe(CuC6)2

Alexandria ALEX

Alex-ID: agm005258305 · Space group: F-43m (#216)

Basic Information

Formula
Fe(CuC6)2
Alex-ID
agm005258305
Elements
3
Sites
15
Space group
F-43m (#216)
Crystal system
cubic
Volume
251.52
ų
Cell a
7.0854
Å
Cell b
7.0854
Å
Cell c
7.0854
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuC6)2
Fe
1.00 · 6.7%
Cu
2.00 · 13.3%
C
12.00 · 80.0%

Energy & Stability

Energy above hull
2.0031
eV/atom
Formation energy
2.0031
eV/atom
Corrected total energy
-97.4233
eV
Raw total energy
-97.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1017
Total magnetisation
4.2212
μB

Additional Information

Prototype ID

AB2C12_26_spg216

Decomposition

Fe Cu C

Computed at

2023-05-06 21:39:18.444359

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: agm005258305).

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 agm005258305
data_agm005258305
_cell_length_a     7.08539
_cell_length_b     7.08539
_cell_length_c     7.08539
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       251.52218
_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
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  C1 C 0.18826 0.81174 0.18826 1.00000
  C2 C 0.81174 0.18826 0.81174 1.00000
  C3 C 0.81174 0.18826 0.18826 1.00000
  C4 C 0.18826 0.81174 0.81174 1.00000
  C5 C 0.81174 0.81174 0.18826 1.00000
  C6 C 0.18826 0.18826 0.81174 1.00000
  C7 C 0.31282 0.68718 0.31282 1.00000
  C8 C 0.68718 0.31282 0.68718 1.00000
  C9 C 0.68718 0.31282 0.31282 1.00000
  C10 C 0.31282 0.68718 0.68718 1.00000
  C11 C 0.68718 0.68718 0.31282 1.00000
  C12 C 0.31282 0.31282 0.68718 1.00000
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