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Fe4Cu5

Alexandria ALEX

Alex-ID: agm005504463 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Cu5
Alex-ID
agm005504463
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.87
ų
Cell a
5.9390
Å
Cell b
5.9390
Å
Cell c
5.9390
Å
α angle
94.47
°
β angle
94.47
°
γ angle
147.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Cu5
Fe
4.00 · 44.4%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
0.1593
eV/atom
Corrected total energy
-53.2165
eV
Raw total energy
-53.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8843
Total magnetisation
10.6428
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Cu Fe

Computed at

2023-03-19 13:15:38.920630

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: agm005504463).

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 agm005504463
data_agm005504463
_cell_length_a     5.93896
_cell_length_b     5.93896
_cell_length_c     5.93896
_cell_angle_alpha  94.47266
_cell_angle_beta   94.47266
_cell_angle_gamma  147.56852
_cell_volume       107.87007
_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 0.33951 0.33951 1.00000
  Fe2 Fe 0.00000 0.66049 0.66049 1.00000
  Fe3 Fe 0.66049 0.00000 0.66049 1.00000
  Fe4 Fe 0.33951 0.00000 0.33951 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.66678 0.33322 0.00000 1.00000
  Cu3 Cu 0.66678 0.66678 0.33357 1.00000
  Cu4 Cu 0.33322 0.33322 0.66643 1.00000
  Cu5 Cu 0.33322 0.66678 0.00000 1.00000
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