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FeCu3

Alexandria ALEX

Alex-ID: agm005490556 · Space group: I4/mmm (#139)

Basic Information

Formula
FeCu3
Alex-ID
agm005490556
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.31
ų
Cell a
7.5470
Å
Cell b
7.5470
Å
Cell c
7.5470
Å
α angle
151.72
°
β angle
151.72
°
γ angle
40.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu3
Fe
2.00 · 25.0%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
0.2293
eV/atom
Corrected total energy
-40.0504
eV
Raw total energy
-40.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.1465
Total magnetisation
5.4363
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Cu Fe

Computed at

2023-03-18 22:12:41.707721

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: agm005490556).

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 agm005490556
data_agm005490556
_cell_length_a     7.54702
_cell_length_b     7.54702
_cell_length_c     7.54702
_cell_angle_alpha  151.71785
_cell_angle_beta   151.71785
_cell_angle_gamma  40.42549
_cell_volume       96.30873
_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 0.37382 0.37382 0.00000 1.00000
  Fe2 Fe 0.62618 0.62618 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.12519 0.12519 0.00000 1.00000
  Cu3 Cu 0.87481 0.87481 0.00000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.25000 0.75000 0.50000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
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