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Ac3(GaNi)4

Alexandria ALEX

Alex-ID: agm005708355 · Space group: P-1 (#2)

Basic Information

Formula
Ac3(GaNi)4
Alex-ID
agm005708355
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.50
ų
Cell a
4.3068
Å
Cell b
4.4829
Å
Cell c
12.4795
Å
α angle
82.81
°
β angle
80.29
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(GaNi)4
Ac
3.00 · 27.3%
Ga
4.00 · 36.4%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.4846
eV/atom
Corrected total energy
-52.9088
eV
Raw total energy
-52.9088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5807
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_96_spg71

Decomposition

AcGa2 AcGaNi2

Computed at

2023-06-29 23:19:05.701786

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: agm005708355).

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 agm005708355
data_agm005708355
_cell_length_a     4.30678
_cell_length_b     4.48291
_cell_length_c     12.47950
_cell_angle_alpha  82.81028
_cell_angle_beta   80.29394
_cell_angle_gamma  90.63788
_cell_volume       235.49626
_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 0.64922 0.12733 0.69597 1.00000
  Ac2 Ac 0.35075 0.87270 0.30403 1.00000
  Ac3 Ac 0.99998 0.00000 0.00000 1.00000
  Ga1 Ga 0.55229 0.54647 0.89283 1.00000
  Ga2 Ga 0.44768 0.45354 0.10717 1.00000
  Ga3 Ga 0.79810 0.34435 0.41515 1.00000
  Ga4 Ga 0.20188 0.65569 0.58485 1.00000
  Ni1 Ni 0.10156 0.57609 0.79258 1.00000
  Ni2 Ni 0.25450 0.18032 0.50337 1.00000
  Ni3 Ni 0.74548 0.81972 0.49663 1.00000
  Ni4 Ni 0.89840 0.42393 0.20742 1.00000
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