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Ac3Ni2

Alexandria ALEX

Alex-ID: agm008564333 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac3Ni2
Alex-ID
agm008564333
Elements
2
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
618.05
ų
Cell a
12.9342
Å
Cell b
12.9342
Å
Cell c
4.2660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ni2
Ac
12.00 · 60.0%
Ni
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-98.0241
eV
Raw total energy
-98.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.7818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4312_spg189

Decomposition

Ac2Ni AcNi

Computed at

2024-03-07 07:01:47.189959

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: agm008564333).

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 agm008564333
data_agm008564333
_cell_length_a     12.93419
_cell_length_b     12.93419
_cell_length_c     4.26597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       618.05484
_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 0.82887 0.00000 1.00000
  Ac2 Ac 0.82887 0.00000 0.00000 1.00000
  Ac3 Ac 0.17113 0.17113 0.00000 1.00000
  Ac4 Ac 0.00000 0.53277 0.00000 1.00000
  Ac5 Ac 0.53277 0.00000 0.00000 1.00000
  Ac6 Ac 0.46723 0.46723 0.00000 1.00000
  Ac7 Ac 0.54788 0.73837 0.50000 1.00000
  Ac8 Ac 0.19049 0.45212 0.50000 1.00000
  Ac9 Ac 0.73837 0.54788 0.50000 1.00000
  Ac10 Ac 0.26163 0.80951 0.50000 1.00000
  Ac11 Ac 0.45212 0.19049 0.50000 1.00000
  Ac12 Ac 0.80951 0.26163 0.50000 1.00000
  Ni1 Ni 0.00000 0.67793 0.50000 1.00000
  Ni2 Ni 0.67793 0.00000 0.50000 1.00000
  Ni3 Ni 0.32207 0.32207 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.00000 1.00000
  Ni5 Ni 0.66667 0.33333 0.00000 1.00000
  Ni6 Ni 0.00000 0.29124 0.00000 1.00000
  Ni7 Ni 0.29124 0.00000 0.00000 1.00000
  Ni8 Ni 0.70876 0.70876 0.00000 1.00000
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