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Ac2Al5Ga

Alexandria ALEX

Alex-ID: agm005993054 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2Al5Ga
Alex-ID
agm005993054
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
380.91
ų
Cell a
4.6671
Å
Cell b
9.1150
Å
Cell c
9.2628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al5Ga
Ac
4.00 · 25.0%
Al
10.00 · 62.5%
Ga
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3713
eV/atom
Corrected total energy
-65.8890
eV
Raw total energy
-65.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.8888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ac3(AlGa)4 AcAl4 Ac3Al8

Computed at

2023-09-07 10:40:53

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: agm005993054).

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 agm005993054
data_agm005993054
_cell_length_a     4.66711
_cell_length_b     9.11496
_cell_length_c     9.26283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83368
_cell_volume       380.91337
_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 0.79632 0.59264 0.75000 1.00000
  Ac2 Ac 0.20368 0.40736 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.18271 0.36543 0.89055 1.00000
  Al2 Al 0.81729 0.63457 0.10945 1.00000
  Al3 Al 0.18271 0.36543 0.60945 1.00000
  Al4 Al 0.81729 0.63457 0.39055 1.00000
  Al5 Al 0.35202 0.70403 0.98445 1.00000
  Al6 Al 0.64798 0.29597 0.01555 1.00000
  Al7 Al 0.35202 0.70403 0.51555 1.00000
  Al8 Al 0.64798 0.29597 0.48445 1.00000
  Al9 Al 0.58619 0.17237 0.75000 1.00000
  Al10 Al 0.41381 0.82763 0.25000 1.00000
  Ga1 Ga 0.43726 0.87451 0.75000 1.00000
  Ga2 Ga 0.56274 0.12549 0.25000 1.00000
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