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Al4Ni3

Alexandria ALEX

Alex-ID: agm005486000 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Ni3
Alex-ID
agm005486000
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.97
ų
Cell a
9.6576
Å
Cell b
9.6576
Å
Cell c
9.6576
Å
α angle
161.47
°
β angle
161.47
°
γ angle
26.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Ni3
Al
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-35.4277
eV
Raw total energy
-35.4277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Al4Ni3

Computed at

2023-03-17 22:35:31.424831

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: agm005486000).

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 agm005486000
data_agm005486000
_cell_length_a     9.65758
_cell_length_b     9.65758
_cell_length_c     9.65758
_cell_angle_alpha  161.46678
_cell_angle_beta   161.46678
_cell_angle_gamma  26.32681
_cell_volume       90.97210
_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 0.84265 0.84265 0.00000 1.00000
  Al2 Al 0.15735 0.15735 0.00000 1.00000
  Al3 Al 0.56987 0.56987 0.00000 1.00000
  Al4 Al 0.43013 0.43013 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.70861 0.70861 0.00000 1.00000
  Ni3 Ni 0.29139 0.29139 0.00000 1.00000
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