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FeCu2

Alexandria ALEX

Alex-ID: agm005456037 · Space group: Cm (#8)

Basic Information

Formula
FeCu2
Alex-ID
agm005456037
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.79
ų
Cell a
4.9787
Å
Cell b
4.9787
Å
Cell c
6.1795
Å
α angle
74.53
°
β angle
74.53
°
γ angle
29.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu2
Fe
2.00 · 33.3%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-32.5006
eV
Raw total energy
-32.5006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
4.6451
Total magnetisation
5.4468
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Cu Fe

Computed at

2023-03-20 19:07:53.816792

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: agm005456037).

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 agm005456037
data_agm005456037
_cell_length_a     4.97865
_cell_length_b     4.97865
_cell_length_c     6.17953
_cell_angle_alpha  74.52857
_cell_angle_beta   74.52857
_cell_angle_gamma  29.18255
_cell_volume       71.79222
_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 0.94126 0.94126 0.61836 1.00000
  Fe2 Fe 0.27912 0.27912 0.94208 1.00000
  Cu1 Cu 0.00229 0.00229 0.99832 1.00000
  Cu2 Cu 0.60976 0.60976 0.28006 1.00000
  Cu3 Cu 0.33386 0.33386 0.33127 1.00000
  Cu4 Cu 0.66706 0.66706 0.66324 1.00000
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