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AcAl2Ga

Alexandria ALEX

Alex-ID: agm005753657 · Space group: Amm2 (#38)

Basic Information

Formula
AcAl2Ga
Alex-ID
agm005753657
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
189.35
ų
Cell a
4.6393
Å
Cell b
6.1372
Å
Cell c
7.1831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2Ga
Ac
2.00 · 25.0%
Al
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-31.9171
eV
Raw total energy
-31.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
2.9638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ac3(AlGa)4 AcAl4

Computed at

2023-07-11 18:21:40.807606

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: agm005753657).

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 agm005753657
data_agm005753657
_cell_length_a     4.63934
_cell_length_b     6.13720
_cell_length_c     7.18306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.20792
_cell_volume       189.34830
_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 0.76955 0.53909 0.50000 1.00000
  Ac2 Ac 0.56245 0.12490 0.00000 1.00000
  Al1 Al 0.05565 0.11130 0.68343 1.00000
  Al2 Al 0.05565 0.11130 0.31657 1.00000
  Al3 Al 0.85391 0.70783 0.00000 1.00000
  Al4 Al 0.48260 0.96520 0.50000 1.00000
  Ga1 Ga 0.27445 0.54890 0.81609 1.00000
  Ga2 Ga 0.27445 0.54890 0.18391 1.00000
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