Navigation

HEAS Data Platform · Materials Science Database

Al3Ni5As

Alexandria ALEX

Alex-ID: agm072353376 · Space group: P1 (#1)

Basic Information

Formula
Al3Ni5As
Alex-ID
agm072353376
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.73
ų
Cell a
3.9282
Å
Cell b
5.2261
Å
Cell c
6.1741
Å
α angle
102.19
°
β angle
110.31
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ni5As
Al
3.00 · 33.3%
Ni
5.00 · 55.6%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.3567
eV/atom
Corrected total energy
-48.0157
eV
Raw total energy
-48.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
3.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1091_spg1

Decomposition

Al3Ni5 AlNi Ni11As8

Computed at

2024-09-23 12:42:14.590996

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: agm072353376).

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 agm072353376
data_agm072353376
_cell_length_a     3.92825
_cell_length_b     5.22606
_cell_length_c     6.17412
_cell_angle_alpha  102.19367
_cell_angle_beta   110.30579
_cell_angle_gamma  90.48466
_cell_volume       115.72829
_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 0.18777 0.84631 0.00854 1.00000
  Al2 Al 0.91753 0.96846 0.50690 1.00000
  Al3 Al 0.96002 0.49221 0.59268 1.00000
  Ni1 Ni 0.15894 0.31406 0.94841 1.00000
  Ni2 Ni 0.56029 0.01584 0.77083 1.00000
  Ni3 Ni 0.33829 0.67587 0.37913 1.00000
  Ni4 Ni 0.59068 0.55361 0.82654 1.00000
  Ni5 Ni 0.35798 0.19012 0.38208 1.00000
  As1 As 0.76682 0.33056 0.15035 1.00000
Get direct link