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HEAS Data Platform · Materials Science Database

Fe4Cu2Ni5

Alexandria ALEX

Alex-ID: agm005674243 · Space group: P2/m (#10)

Basic Information

Formula
Fe4Cu2Ni5
Alex-ID
agm005674243
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
127.39
ų
Cell a
2.5156
Å
Cell b
5.9706
Å
Cell c
9.8768
Å
α angle
89.19
°
β angle
120.81
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Cu2Ni5
Fe
4.00 · 36.4%
Cu
2.00 · 18.2%
Ni
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
0.0609
eV/atom
Corrected total energy
-70.4200
eV
Raw total energy
-70.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.3956
Total magnetisation
13.5934
μB

Additional Information

Prototype ID

A2B4C5_770_spg10

Decomposition

FeNi3 Cu FeNi

Computed at

2023-06-21 13:49:54.045985

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: agm005674243).

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 agm005674243
data_agm005674243
_cell_length_a     2.51558
_cell_length_b     5.97063
_cell_length_c     9.87683
_cell_angle_alpha  89.18921
_cell_angle_beta   120.80739
_cell_angle_gamma  89.64113
_cell_volume       127.38513
_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 0.06202 0.20783 0.52873 1.00000
  Fe2 Fe 0.36749 0.74723 0.18234 1.00000
  Fe3 Fe 0.93798 0.79217 0.47127 1.00000
  Fe4 Fe 0.63251 0.25277 0.81766 1.00000
  Cu1 Cu 0.79387 0.66286 0.89222 1.00000
  Cu2 Cu 0.20613 0.33714 0.10778 1.00000
  Ni1 Ni 0.79897 0.52306 0.64986 1.00000
  Ni2 Ni 0.20103 0.47694 0.35014 1.00000
  Ni3 Ni 0.91385 0.93445 0.70518 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.08615 0.06555 0.29482 1.00000
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