Navigation

HEAS Data Platform · Materials Science Database

Ac3Al3Ni2

Alexandria ALEX

Alex-ID: agm010085148 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac3Al3Ni2
Alex-ID
agm010085148
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.66
ų
Cell a
6.4664
Å
Cell b
6.4664
Å
Cell c
17.3014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al3Ni2
Ac
6.00 · 37.5%
Al
6.00 · 37.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-75.6339
eV
Raw total energy
-75.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.0467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

AcAlNi AcAl2Ni Ac

Computed at

2024-05-10 23:14:29.272862

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: agm010085148).

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 agm010085148
data_agm010085148
_cell_length_a     6.46637
_cell_length_b     6.46637
_cell_length_c     17.30139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.22046
_cell_volume       412.66392
_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 0.16157 0.83843 0.90772 1.00000
  Ac2 Ac 0.83843 0.16157 0.40772 1.00000
  Ac3 Ac 0.16157 0.83843 0.59228 1.00000
  Ac4 Ac 0.83843 0.16157 0.09228 1.00000
  Ac5 Ac 0.44120 0.55880 0.75000 1.00000
  Ac6 Ac 0.55880 0.44120 0.25000 1.00000
  Al1 Al 0.43144 0.56856 0.94114 1.00000
  Al2 Al 0.56856 0.43144 0.44114 1.00000
  Al3 Al 0.43144 0.56856 0.55886 1.00000
  Al4 Al 0.56856 0.43144 0.05886 1.00000
  Al5 Al 0.72665 0.27335 0.75000 1.00000
  Al6 Al 0.27335 0.72665 0.25000 1.00000
  Ni1 Ni 0.14832 0.85168 0.37196 1.00000
  Ni2 Ni 0.85168 0.14832 0.87196 1.00000
  Ni3 Ni 0.14832 0.85168 0.12804 1.00000
  Ni4 Ni 0.85168 0.14832 0.62804 1.00000
Get direct link