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Al4Ni3

Alexandria ALEX

Alex-ID: agm044565539 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Al4Ni3
Alex-ID
agm044565539
Elements
2
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
186.92
ų
Cell a
4.0121
Å
Cell b
5.8472
Å
Cell c
7.9677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Ni3
Al
8.00 · 57.1%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.5950
eV/atom
Corrected total energy
-72.9977
eV
Raw total energy
-72.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
5.3518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2193_spg63

Decomposition

Al4Ni3

Computed at

2025-02-26 16:08:35

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: agm044565539).

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 agm044565539
data_agm044565539
_cell_length_a     4.01207
_cell_length_b     5.84719
_cell_length_c     7.96769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.91659
_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 0.50000 0.26113 0.86766 1.00000
  Al2 Al 0.00000 0.23887 0.13234 1.00000
  Al3 Al 0.00000 0.76113 0.13234 1.00000
  Al4 Al 0.50000 0.73887 0.86766 1.00000
  Al5 Al 0.50000 0.24055 0.38173 1.00000
  Al6 Al 0.00000 0.25945 0.61827 1.00000
  Al7 Al 0.00000 0.74055 0.61827 1.00000
  Al8 Al 0.50000 0.75945 0.38173 1.00000
  Ni1 Ni 0.00000 0.00000 0.86995 1.00000
  Ni2 Ni 0.50000 0.50000 0.13005 1.00000
  Ni3 Ni 0.50000 0.00000 0.63368 1.00000
  Ni4 Ni 0.00000 0.50000 0.36632 1.00000
  Ni5 Ni 0.50000 0.00000 0.11277 1.00000
  Ni6 Ni 0.00000 0.50000 0.88723 1.00000
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