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HEAS Data Platform · Materials Science Database

FeCuNi6

Alexandria ALEX

Alex-ID: agm005736632 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
FeCuNi6
Alex-ID
agm005736632
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.87
ų
Cell a
3.5449
Å
Cell b
3.5449
Å
Cell c
7.0725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCuNi6
Fe
1.00 · 12.5%
Cu
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-47.5177
eV
Raw total energy
-47.5177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.9282
Total magnetisation
6.6625
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

FeNi8 FeNi3 Cu

Computed at

2023-07-24 19:21:33.627584

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: agm005736632).

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 agm005736632
data_agm005736632
_cell_length_a     3.54489
_cell_length_b     3.54489
_cell_length_c     7.07245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.87435
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.25286 1.00000
  Ni4 Ni 0.50000 0.00000 0.74714 1.00000
  Ni5 Ni 0.00000 0.50000 0.25286 1.00000
  Ni6 Ni 0.00000 0.50000 0.74714 1.00000
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