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AlNi

Alexandria ALEX

Alex-ID: agm002135014 · Space group: C2/m (#12)

Basic Information

Formula
AlNi
Alex-ID
agm002135014
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.90
ų
Cell a
3.9739
Å
Cell b
6.3597
Å
Cell c
6.1574
Å
α angle
64.28
°
β angle
71.08
°
γ angle
71.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNi
Ni
5.00 · 50.0%
Al
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.5745
eV/atom
Corrected total energy
-53.3924
eV
Raw total energy
-53.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_62_spg12

Decomposition

AlNi

Computed at

2018-06-01 15:25:10

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: agm002135014).

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 agm002135014
data_agm002135014
_cell_length_a     3.97387
_cell_length_b     6.35969
_cell_length_c     6.15743
_cell_angle_alpha  64.27957
_cell_angle_beta   71.08075
_cell_angle_gamma  71.78458
_cell_volume       129.89725
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.74302 0.27907 0.23446 1.00000
  Ni3 Ni 0.25698 0.72093 0.76554 1.00000
  Ni4 Ni 0.89796 0.44452 0.75900 1.00000
  Ni5 Ni 0.10204 0.55548 0.24100 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.84655 0.85201 0.45527 1.00000
  Al3 Al 0.15345 0.14799 0.54473 1.00000
  Al4 Al 0.62828 0.75525 0.98854 1.00000
  Al5 Al 0.37172 0.24475 0.01146 1.00000
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