Navigation

HEAS Data Platform · Materials Science Database

Al8Ga2Pd3

Alexandria ALEX

Alex-ID: agm005642404 · Space group: Cmmm (#65)

Basic Information

Formula
Al8Ga2Pd3
Alex-ID
agm005642404
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.85
ų
Cell a
4.3901
Å
Cell b
8.6043
Å
Cell c
7.3052
Å
α angle
126.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Ga2Pd3
Al
8.00 · 61.5%
Ga
2.00 · 15.4%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.3747
eV/atom
Corrected total energy
-56.4730
eV
Raw total energy
-56.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0978
eV
DOS at Fermi level
3.2481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

AlGa4 Al21Pd8 Ga

Computed at

2023-06-15 13:01:12.769418

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: agm005642404).

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 agm005642404
data_agm005642404
_cell_length_a     4.39009
_cell_length_b     8.60435
_cell_length_c     7.30516
_cell_angle_alpha  126.13910
_cell_angle_beta   89.99960
_cell_angle_gamma  90.00003
_cell_volume       222.84890
_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
  Al1 Al 0.00001 0.62457 0.24843 1.00000
  Al2 Al 0.99999 0.37543 0.75157 1.00000
  Al3 Al 1.00000 0.12876 0.25667 1.00000
  Al4 Al 0.00000 0.87124 0.74333 1.00000
  Al5 Al 0.50000 0.61729 0.75669 1.00000
  Al6 Al 0.50000 0.13934 0.75621 1.00000
  Al7 Al 0.50000 0.86066 0.24379 1.00000
  Al8 Al 0.50000 0.38271 0.24331 1.00000
  Ga1 Ga 0.49999 0.24902 0.49829 1.00000
  Ga2 Ga 0.50001 0.75098 0.50171 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.25315 0.99941 1.00000
  Pd3 Pd 1.00000 0.74685 0.00059 1.00000
Get direct link