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HEAS Data Platform · Materials Science Database

Fe5CuNi4

Alexandria ALEX

Alex-ID: agm006128945 · Space group: P-1 (#2)

Basic Information

Formula
Fe5CuNi4
Alex-ID
agm006128945
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.38
ų
Cell a
4.3574
Å
Cell b
5.0869
Å
Cell c
5.6357
Å
α angle
103.37
°
β angle
104.82
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5CuNi4
Fe
5.00 · 50.0%
Cu
1.00 · 10.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-69.4845
eV
Raw total energy
-69.4845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.6651
Total magnetisation
15.5884
μB

Additional Information

Prototype ID

AB4C5_427_spg2

Decomposition

Fe Cu FeNi

Computed at

2023-10-11 00:56:56

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: agm006128945).

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 agm006128945
data_agm006128945
_cell_length_a     4.35741
_cell_length_b     5.08686
_cell_length_c     5.63569
_cell_angle_alpha  103.37292
_cell_angle_beta   104.82050
_cell_angle_gamma  74.09630
_cell_volume       114.38110
_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 0.30072 0.19552 0.60045 1.00000
  Fe2 Fe 0.10131 0.40109 0.19985 1.00000
  Fe3 Fe 0.89869 0.59891 0.80015 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.69928 0.80448 0.39955 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.70102 0.30440 0.40341 1.00000
  Ni2 Ni 0.09729 0.90418 0.20055 1.00000
  Ni3 Ni 0.29898 0.69560 0.59659 1.00000
  Ni4 Ni 0.90271 0.09582 0.79945 1.00000
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