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Ac2Al4GaPd3

Alexandria ALEX

Alex-ID: agm004534026 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Al4GaPd3
Alex-ID
agm004534026
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
210.79
ų
Cell a
4.4756
Å
Cell b
4.4756
Å
Cell c
10.5232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al4GaPd3
Ac
2.00 · 20.0%
Al
4.00 · 40.0%
Ga
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.7530
eV/atom
Corrected total energy
-49.3364
eV
Raw total energy
-49.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Ac(AlPd)2 AcAl3Pd2 AcGa2

Computed at

2022-06-21 01:28:21.936823

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: agm004534026).

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 agm004534026
data_agm004534026
_cell_length_a     4.47556
_cell_length_b     4.47556
_cell_length_c     10.52322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.78659
_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 0.00000 0.25189 1.00000
  Ac2 Ac 0.00000 0.50000 0.74811 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63218 1.00000
  Al4 Al 0.00000 0.50000 0.36782 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.87580 1.00000
  Pd3 Pd 0.00000 0.50000 0.12420 1.00000
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