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HEAS Data Platform · Materials Science Database

Fe5Cu2Ni5

Alexandria ALEX

Alex-ID: agm005666012 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Cu2Ni5
Alex-ID
agm005666012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.31
ų
Cell a
3.5482
Å
Cell b
7.6503
Å
Cell c
5.6408
Å
α angle
98.47
°
β angle
71.67
°
γ angle
76.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Cu2Ni5
Fe
5.00 · 41.7%
Cu
2.00 · 16.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-79.3384
eV
Raw total energy
-79.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.6844
Total magnetisation
16.5189
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Cu FeNi

Computed at

2023-06-18 22:59:50.728041

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: agm005666012).

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 agm005666012
data_agm005666012
_cell_length_a     3.54820
_cell_length_b     7.65029
_cell_length_c     5.64076
_cell_angle_alpha  98.46675
_cell_angle_beta   71.66850
_cell_angle_gamma  76.59106
_cell_volume       137.30648
_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 0.67153 0.24570 0.41124 1.00000
  Fe2 Fe 0.00359 0.24486 0.74796 1.00000
  Fe3 Fe 0.99641 0.75514 0.25204 1.00000
  Fe4 Fe 0.32847 0.75430 0.58876 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33421 0.49960 0.83198 1.00000
  Cu2 Cu 0.66579 0.50040 0.16802 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.66512 0.75277 0.91699 1.00000
  Ni3 Ni 0.33384 0.99907 0.33325 1.00000
  Ni4 Ni 0.66616 0.00093 0.66675 1.00000
  Ni5 Ni 0.33488 0.24723 0.08301 1.00000
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