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Ga3Cu5Pd

Alexandria ALEX

Alex-ID: agm003563796 · Space group: C2/m (#12)

Basic Information

Formula
Ga3Cu5Pd
Alex-ID
agm003563796
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.88
ų
Cell a
5.3251
Å
Cell b
5.3251
Å
Cell c
9.9271
Å
α angle
90.27
°
β angle
90.27
°
γ angle
76.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Cu5Pd
Ga
6.00 · 33.3%
Cu
10.00 · 55.6%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-68.4804
eV
Raw total energy
-68.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0857
eV
DOS at Fermi level
4.6275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_215_spg12

Decomposition

Ga4Cu9 Cu GaPd

Computed at

2022-03-24 21:36:37.927780

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: agm003563796).

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 agm003563796
data_agm003563796
_cell_length_a     5.32507
_cell_length_b     5.32507
_cell_length_c     9.92706
_cell_angle_alpha  90.26827
_cell_angle_beta   90.26827
_cell_angle_gamma  76.64425
_cell_volume       273.87705
_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 0.72059 0.72059 0.86843 1.00000
  Ga2 Ga 0.66269 0.66269 0.50622 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.27941 0.27941 0.13157 1.00000
  Ga6 Ga 0.33731 0.33731 0.49378 1.00000
  Cu1 Cu 0.99774 0.53065 0.32556 1.00000
  Cu2 Cu 0.33234 0.66766 0.00000 1.00000
  Cu3 Cu 0.73874 0.73874 0.12162 1.00000
  Cu4 Cu 0.51396 0.51396 0.28219 1.00000
  Cu5 Cu 0.48604 0.48604 0.71781 1.00000
  Cu6 Cu 0.26126 0.26126 0.87838 1.00000
  Cu7 Cu 0.53065 0.99774 0.32556 1.00000
  Cu8 Cu 0.66766 0.33234 0.00000 1.00000
  Cu9 Cu 0.00226 0.46935 0.67444 1.00000
  Cu10 Cu 0.46935 0.00226 0.67444 1.00000
  Pd1 Pd 0.98341 0.98341 0.74758 1.00000
  Pd2 Pd 0.01659 0.01659 0.25242 1.00000
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