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Ac(Al3Ga)2

Alexandria ALEX

Alex-ID: agm003483979 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac(Al3Ga)2
Alex-ID
agm003483979
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
175.83
ų
Cell a
4.2317
Å
Cell b
4.2317
Å
Cell c
9.8189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Al3Ga)2
Ac
1.00 · 11.1%
Al
6.00 · 66.7%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.1824
eV/atom
Corrected total energy
-34.2818
eV
Raw total energy
-34.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9203
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_109_spg123

Decomposition

Ac(AlGa)2 Al

Computed at

2022-02-23 10:02:08.458688

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: agm003483979).

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 agm003483979
data_agm003483979
_cell_length_a     4.23171
_cell_length_b     4.23171
_cell_length_c     9.81888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.82999
_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
  Al1 Al 0.00000 0.50000 0.29987 1.00000
  Al2 Al 0.50000 0.00000 0.29987 1.00000
  Al3 Al 0.00000 0.50000 0.70013 1.00000
  Al4 Al 0.50000 0.00000 0.70013 1.00000
  Al5 Al 0.50000 0.50000 0.50000 1.00000
  Al6 Al 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.13352 1.00000
  Ga2 Ga 0.50000 0.50000 0.86648 1.00000
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