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Ac3Al2Ni7

Alexandria ALEX

Alex-ID: agm024259156 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Al2Ni7
Alex-ID
agm024259156
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.87
ų
Cell a
8.7619
Å
Cell b
8.7619
Å
Cell c
8.7619
Å
α angle
36.10
°
β angle
36.10
°
γ angle
36.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al2Ni7
Ac
3.00 · 25.0%
Al
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-64.2203
eV
Raw total energy
-64.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Al3Ni5 AcNi2 AcAlNi2

Computed at

2025-05-15 09:47:58

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: agm024259156).

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 agm024259156
data_agm024259156
_cell_length_a     8.76191
_cell_length_b     8.76191
_cell_length_c     8.76191
_cell_angle_alpha  36.09695
_cell_angle_beta   36.09695
_cell_angle_gamma  36.09695
_cell_volume       208.86769
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.14171 0.14171 0.14171 1.00000
  Ac3 Ac 0.85829 0.85829 0.85829 1.00000
  Al1 Al 0.32916 0.32916 0.32916 1.00000
  Al2 Al 0.67084 0.67084 0.67084 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.09598 0.57034 0.57034 1.00000
  Ni3 Ni 0.57034 0.57034 0.09598 1.00000
  Ni4 Ni 0.57034 0.09598 0.57034 1.00000
  Ni5 Ni 0.90402 0.42966 0.42966 1.00000
  Ni6 Ni 0.42966 0.90402 0.42966 1.00000
  Ni7 Ni 0.42966 0.42966 0.90402 1.00000
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