Navigation

HEAS Data Platform · Materials Science Database

Al5Fe3Ni2

Alexandria ALEX

Alex-ID: agm044998640 · Space group: R-3m (#166)

Basic Information

Formula
Al5Fe3Ni2
Alex-ID
agm044998640
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.70
ų
Cell a
8.6184
Å
Cell b
8.6184
Å
Cell c
8.6184
Å
α angle
27.28
°
β angle
27.28
°
γ angle
27.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Fe3Ni2
Al
5.00 · 50.0%
Fe
3.00 · 30.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-60.3402
eV
Raw total energy
-60.3402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6038
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C5_289_spg166

Decomposition

Al5Fe3Ni2

Computed at

2024-11-09 09:57:49.119062

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: agm044998640).

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 agm044998640
data_agm044998640
_cell_length_a     8.61836
_cell_length_b     8.61836
_cell_length_c     8.61836
_cell_angle_alpha  27.28475
_cell_angle_beta   27.28475
_cell_angle_gamma  27.28475
_cell_volume       118.69751
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.19822 0.19822 0.19822 1.00000
  Al3 Al 0.80178 0.80178 0.80178 1.00000
  Al4 Al 0.59767 0.59767 0.59767 1.00000
  Al5 Al 0.40233 0.40233 0.40233 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.90206 0.90206 0.90206 1.00000
  Fe3 Fe 0.09794 0.09794 0.09794 1.00000
  Ni1 Ni 0.30006 0.30006 0.30006 1.00000
  Ni2 Ni 0.69994 0.69994 0.69994 1.00000
Get direct link