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AlGa4Pd

Alexandria ALEX

Alex-ID: agm003754307 · Space group: Pmmm (#47)

Basic Information

Formula
AlGa4Pd
Alex-ID
agm003754307
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
228.76
ų
Cell a
5.4152
Å
Cell b
5.3938
Å
Cell c
7.8317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa4Pd
Al
2.00 · 16.7%
Ga
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-43.6436
eV
Raw total energy
-43.6436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
4.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1199_spg47

Decomposition

Ga AlPd

Computed at

2022-04-18 06:01:17.398637

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: agm003754307).

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 agm003754307
data_agm003754307
_cell_length_a     5.41522
_cell_length_b     5.39385
_cell_length_c     7.83172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.75565
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.25532 0.25425 0.24932 1.00000
  Ga2 Ga 0.25532 0.74575 0.75068 1.00000
  Ga3 Ga 0.74468 0.25425 0.75068 1.00000
  Ga4 Ga 0.74468 0.74575 0.24932 1.00000
  Ga5 Ga 0.74626 0.74269 0.74888 1.00000
  Ga6 Ga 0.74626 0.25731 0.25112 1.00000
  Ga7 Ga 0.25374 0.74269 0.25112 1.00000
  Ga8 Ga 0.25374 0.25731 0.74888 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
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