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Ga3CuPd5

Alexandria ALEX

Alex-ID: agm003563794 · Space group: C2/m (#12)

Basic Information

Formula
Ga3CuPd5
Alex-ID
agm003563794
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.83
ų
Cell a
5.7146
Å
Cell b
5.7146
Å
Cell c
9.6197
Å
α angle
84.92
°
β angle
84.92
°
γ angle
78.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3CuPd5
Ga
6.00 · 33.3%
Cu
2.00 · 11.1%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3501
eV/atom
Formation energy
-0.2170
eV/atom
Corrected total energy
-82.3307
eV
Raw total energy
-82.3307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
4.7882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_189_spg12

Decomposition

GaPd2 Cu GaPd

Computed at

2022-03-24 21:08:14.299191

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: agm003563794).

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 agm003563794
data_agm003563794
_cell_length_a     5.71457
_cell_length_b     5.71457
_cell_length_c     9.61973
_cell_angle_alpha  84.91807
_cell_angle_beta   84.91807
_cell_angle_gamma  78.51446
_cell_volume       305.83242
_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 0.72911 0.72911 0.87246 1.00000
  Ga2 Ga 0.67635 0.67635 0.47440 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.27089 0.27089 0.12754 1.00000
  Ga6 Ga 0.32365 0.32365 0.52560 1.00000
  Cu1 Cu 0.02830 0.02830 0.74303 1.00000
  Cu2 Cu 0.97170 0.97170 0.25697 1.00000
  Pd1 Pd 0.99327 0.40178 0.34263 1.00000
  Pd2 Pd 0.31948 0.68052 0.00000 1.00000
  Pd3 Pd 0.74233 0.74233 0.12754 1.00000
  Pd4 Pd 0.47985 0.47985 0.29348 1.00000
  Pd5 Pd 0.52015 0.52015 0.70652 1.00000
  Pd6 Pd 0.25767 0.25767 0.87246 1.00000
  Pd7 Pd 0.40178 0.99327 0.34263 1.00000
  Pd8 Pd 0.68052 0.31948 0.00000 1.00000
  Pd9 Pd 0.00673 0.59822 0.65737 1.00000
  Pd10 Pd 0.59822 0.00673 0.65737 1.00000
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