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Ac3Al2Ga

Alexandria ALEX

Alex-ID: agm005676489 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3Al2Ga
Alex-ID
agm005676489
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
778.19
ų
Cell a
4.4356
Å
Cell b
13.3311
Å
Cell c
13.1605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al2Ga
Ac
12.00 · 50.0%
Al
8.00 · 33.3%
Ga
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.3136
eV/atom
Corrected total energy
-98.9084
eV
Raw total energy
-98.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
24.8918
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

AcAl2 Ac5Ga3 Ac

Computed at

2023-08-07 03:36:39.799502

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: agm005676489).

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 agm005676489
data_agm005676489
_cell_length_a     4.43555
_cell_length_b     13.33107
_cell_length_c     13.16051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       778.18914
_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 0.25000 0.37882 0.06383 1.00000
  Ac2 Ac 0.75000 0.62118 0.93617 1.00000
  Ac3 Ac 0.75000 0.87882 0.43617 1.00000
  Ac4 Ac 0.25000 0.12118 0.56383 1.00000
  Ac5 Ac 0.25000 0.71395 0.20020 1.00000
  Ac6 Ac 0.75000 0.28605 0.79980 1.00000
  Ac7 Ac 0.75000 0.21395 0.29980 1.00000
  Ac8 Ac 0.25000 0.78605 0.70020 1.00000
  Ac9 Ac 0.25000 0.44636 0.38457 1.00000
  Ac10 Ac 0.75000 0.55364 0.61543 1.00000
  Ac11 Ac 0.75000 0.94636 0.11543 1.00000
  Ac12 Ac 0.25000 0.05364 0.88457 1.00000
  Al1 Al 0.25000 0.68502 0.46281 1.00000
  Al2 Al 0.75000 0.31498 0.53719 1.00000
  Al3 Al 0.75000 0.18502 0.03719 1.00000
  Al4 Al 0.25000 0.81498 0.96281 1.00000
  Al5 Al 0.25000 0.01793 0.30354 1.00000
  Al6 Al 0.75000 0.98207 0.69646 1.00000
  Al7 Al 0.75000 0.51793 0.19646 1.00000
  Al8 Al 0.25000 0.48207 0.80354 1.00000
  Ga1 Ga 0.25000 0.13654 0.13682 1.00000
  Ga2 Ga 0.75000 0.86346 0.86318 1.00000
  Ga3 Ga 0.75000 0.63654 0.36318 1.00000
  Ga4 Ga 0.25000 0.36346 0.63682 1.00000
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