Al16Ni13

Alexandria ALEX

Alex-ID: agm078044907 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Al16Ni13

Alex-ID

agm078044907

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

378.70

Å³

Cell a

8.1209

Cell b

8.1209

Cell c

8.1209

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al16Ni13

16.00 · 55.2%

13.00 · 44.8%

Energy & Stability

Energy above hull

0.0513

eV/atom

Formation energy

-0.5827

eV/atom

Corrected total energy

-152.0163

Raw total energy

-152.0163

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.4603

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A13B16_6_spg225

Decomposition

Al4Ni3 AlNi

Computed at

2025-01-08 22:57:37

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: agm078044907).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm078044907
data_agm078044907
_cell_length_a     8.12085
_cell_length_b     8.12085
_cell_length_c     8.12085
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       378.69533
_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 0.87571 0.87571 0.37287 1.00000
  Al2 Al 0.12429 0.12429 0.62713 1.00000
  Al3 Al 0.12429 0.62713 0.12429 1.00000
  Al4 Al 0.87571 0.37287 0.87571 1.00000
  Al5 Al 0.87571 0.87571 0.87571 1.00000
  Al6 Al 0.12429 0.12429 0.12429 1.00000
  Al7 Al 0.62713 0.12429 0.12429 1.00000
  Al8 Al 0.37287 0.87571 0.87571 1.00000
  Al9 Al 0.62845 0.62845 0.62845 1.00000
  Al10 Al 0.37155 0.37155 0.37155 1.00000
  Al11 Al 0.88534 0.37155 0.37155 1.00000
  Al12 Al 0.11466 0.62845 0.62845 1.00000
  Al13 Al 0.62845 0.62845 0.11466 1.00000
  Al14 Al 0.37155 0.37155 0.88534 1.00000
  Al15 Al 0.37155 0.88534 0.37155 1.00000
  Al16 Al 0.62845 0.11466 0.62845 1.00000
  Ni1 Ni 0.74605 0.74605 0.25395 1.00000
  Ni2 Ni 0.25395 0.25395 0.74605 1.00000
  Ni3 Ni 0.25395 0.74605 0.74605 1.00000
  Ni4 Ni 0.74605 0.25395 0.25395 1.00000
  Ni5 Ni 0.74605 0.25395 0.74605 1.00000
  Ni6 Ni 0.25395 0.74605 0.25395 1.00000
  Ni7 Ni 0.00000 0.50000 0.50000 1.00000
  Ni8 Ni 0.00000 0.50000 0.00000 1.00000
  Ni9 Ni 0.50000 0.00000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ni11 Ni 0.00000 0.00000 0.50000 1.00000
  Ni12 Ni 0.50000 0.50000 0.00000 1.00000
  Ni13 Ni 0.50000 0.50000 0.50000 1.00000

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