Navigation

HEAS Data Platform · Materials Science Database

Al2Ni3

Alexandria ALEX

Alex-ID: agm005507170 · Space group: Fdd2 (#43)

Basic Information

Formula
Al2Ni3
Alex-ID
agm005507170
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
119.10
ų
Cell a
7.3631
Å
Cell b
6.4454
Å
Cell c
4.8501
Å
α angle
80.01
°
β angle
59.55
°
γ angle
40.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ni3
Al
4.00 · 40.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.5180
eV/atom
Corrected total energy
-54.8659
eV
Raw total energy
-54.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
6.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Al3Ni5 AlNi

Computed at

2023-03-19 16:25:35.640064

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: agm005507170).

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 agm005507170
data_agm005507170
_cell_length_a     7.36311
_cell_length_b     6.44535
_cell_length_c     4.85006
_cell_angle_alpha  80.00597
_cell_angle_beta   59.55026
_cell_angle_gamma  40.44377
_cell_volume       119.09865
_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 0.89271 0.21257 0.53498 1.00000
  Al2 Al 0.35974 0.53498 0.21257 1.00000
  Al3 Al 0.03743 0.35729 0.89026 1.00000
  Al4 Al 0.71502 0.89026 0.35729 1.00000
  Ni1 Ni 0.45902 0.74443 0.44879 1.00000
  Ni2 Ni 0.34776 0.44879 0.74443 1.00000
  Ni3 Ni 0.50557 0.79098 0.90224 1.00000
  Ni4 Ni 0.80121 0.90224 0.79098 1.00000
  Ni5 Ni 0.94078 0.05922 0.05922 1.00000
  Ni6 Ni 0.19078 0.30922 0.30922 1.00000
Get direct link