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Ga(CuPd)3

Alexandria ALEX

Alex-ID: agm005991428 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ga(CuPd)3
Alex-ID
agm005991428
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.13
ų
Cell a
5.9599
Å
Cell b
5.9599
Å
Cell c
5.8039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(CuPd)3
Ga
2.00 · 14.3%
Cu
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.1744
eV/atom
Corrected total energy
-64.6164
eV
Raw total energy
-64.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

GaCu3Pd4 GaPd2 Cu

Computed at

2023-08-07 19:02:33.311497

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: agm005991428).

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 agm005991428
data_agm005991428
_cell_length_a     5.95989
_cell_length_b     5.95989
_cell_length_c     5.80387
_cell_angle_alpha  90.00344
_cell_angle_beta   90.00345
_cell_angle_gamma  89.14391
_cell_volume       206.13190
_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
  Ga1 Ga 0.25753 0.25753 0.99979 1.00000
  Ga2 Ga 0.74247 0.74247 0.00021 1.00000
  Cu1 Cu 0.28537 0.28537 0.50035 1.00000
  Cu2 Cu 0.27854 0.72146 0.50000 1.00000
  Cu3 Cu 0.72146 0.27854 0.50000 1.00000
  Cu4 Cu 0.28936 0.71064 1.00000 1.00000
  Cu5 Cu 0.71064 0.28936 0.00000 1.00000
  Cu6 Cu 0.71463 0.71463 0.49965 1.00000
  Pd1 Pd 0.99996 0.99996 0.74585 1.00000
  Pd2 Pd 0.49990 0.00013 0.24869 1.00000
  Pd3 Pd 0.00013 0.49990 0.24869 1.00000
  Pd4 Pd 0.50010 0.99987 0.75131 1.00000
  Pd5 Pd 0.99987 0.50010 0.75131 1.00000
  Pd6 Pd 0.00004 0.00004 0.25415 1.00000
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