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Ac3Al8Ga3

Alexandria ALEX

Alex-ID: agm003376568 · Space group: Immm (#71)

Basic Information

Formula
Ac3Al8Ga3
Alex-ID
agm003376568
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.45
ų
Cell a
4.5421
Å
Cell b
8.7896
Å
Cell c
8.7896
Å
α angle
72.78
°
β angle
75.03
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al8Ga3
Ac
3.00 · 21.4%
Al
8.00 · 57.1%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.3481
eV/atom
Corrected total energy
-56.2510
eV
Raw total energy
-56.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
4.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ac3(AlGa)4 Ac(AlGa)2 AcAl4

Computed at

2022-02-08 23:24:27.405274

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: agm003376568).

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 agm003376568
data_agm003376568
_cell_length_a     4.54212
_cell_length_b     8.78958
_cell_length_c     8.78958
_cell_angle_alpha  72.78344
_cell_angle_beta   75.02599
_cell_angle_gamma  75.02599
_cell_volume       317.44973
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.82164 0.17836 0.17836 1.00000
  Ac3 Ac 0.17836 0.82164 0.82164 1.00000
  Al1 Al 0.64285 0.08875 0.62555 1.00000
  Al2 Al 0.35715 0.91125 0.37445 1.00000
  Al3 Al 0.64285 0.62555 0.08875 1.00000
  Al4 Al 0.35715 0.37445 0.91125 1.00000
  Al5 Al 0.83407 0.79727 0.53459 1.00000
  Al6 Al 0.16593 0.20273 0.46541 1.00000
  Al7 Al 0.83407 0.53459 0.79727 1.00000
  Al8 Al 0.16593 0.46541 0.20273 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.77392 0.22608 1.00000
  Ga3 Ga 0.00000 0.22608 0.77392 1.00000
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