Navigation

HEAS Data Platform · Materials Science Database

Al6Ni7

Alexandria ALEX

Alex-ID: agm005515519 · Space group: R-3m (#166)

Basic Information

Formula
Al6Ni7
Alex-ID
agm005515519
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.35
ų
Cell a
8.6314
Å
Cell b
8.6314
Å
Cell c
8.6314
Å
α angle
32.53
°
β angle
32.53
°
γ angle
32.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Ni7
Ni
7.00 · 53.8%
Al
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-0.3891
eV/atom
Corrected total energy
-68.0186
eV
Raw total energy
-68.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3210
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A6B7_0_spg166

Decomposition

Al3Ni5 AlNi

Computed at

2023-05-21 09:13:55

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: agm005515519).

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 agm005515519
data_agm005515519
_cell_length_a     8.63143
_cell_length_b     8.63143
_cell_length_c     8.63143
_cell_angle_alpha  32.52935
_cell_angle_beta   32.52935
_cell_angle_gamma  32.52935
_cell_volume       165.34798
_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 0.91507 0.41411 0.41411 1.00000
  Ni2 Ni 0.41411 0.41411 0.91507 1.00000
  Ni3 Ni 0.41411 0.91507 0.41411 1.00000
  Ni4 Ni 0.08493 0.58589 0.58589 1.00000
  Ni5 Ni 0.58589 0.08493 0.58589 1.00000
  Ni6 Ni 0.58589 0.58589 0.08493 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.94653 0.94653 0.94653 1.00000
  Al2 Al 0.05347 0.05347 0.05347 1.00000
  Al3 Al 0.84012 0.84012 0.84012 1.00000
  Al4 Al 0.15988 0.15988 0.15988 1.00000
  Al5 Al 0.66682 0.66682 0.66682 1.00000
  Al6 Al 0.33318 0.33318 0.33318 1.00000
Get direct link