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GaCu3Pd5

Alexandria ALEX

Alex-ID: agm003563795 · Space group: C2/m (#12)

Basic Information

Formula
GaCu3Pd5
Alex-ID
agm003563795
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.75
ų
Cell a
5.5892
Å
Cell b
5.5892
Å
Cell c
9.5596
Å
α angle
86.29
°
β angle
86.29
°
γ angle
82.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu3Pd5
Ga
2.00 · 11.1%
Cu
6.00 · 33.3%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4227
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-80.5876
eV
Raw total energy
-80.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_189_spg12

Decomposition

GaCuPd4 Ga(CuPd3)2 GaCu4Pd5

Computed at

2022-03-24 21:07:01.514361

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: agm003563795).

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 agm003563795
data_agm003563795
_cell_length_a     5.58916
_cell_length_b     5.58916
_cell_length_c     9.55962
_cell_angle_alpha  86.29427
_cell_angle_beta   86.29427
_cell_angle_gamma  82.15947
_cell_volume       294.74950
_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 0.03109 0.03109 0.74531 1.00000
  Ga2 Ga 0.96891 0.96891 0.25469 1.00000
  Cu1 Cu 0.74601 0.74601 0.88460 1.00000
  Cu2 Cu 0.71442 0.71442 0.45864 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.25399 0.25399 0.11540 1.00000
  Cu6 Cu 0.28558 0.28558 0.54136 1.00000
  Pd1 Pd 0.97950 0.38656 0.33109 1.00000
  Pd2 Pd 0.32150 0.67850 0.00000 1.00000
  Pd3 Pd 0.72668 0.72668 0.14790 1.00000
  Pd4 Pd 0.45854 0.45854 0.30877 1.00000
  Pd5 Pd 0.54146 0.54146 0.69123 1.00000
  Pd6 Pd 0.27332 0.27332 0.85210 1.00000
  Pd7 Pd 0.38656 0.97950 0.33109 1.00000
  Pd8 Pd 0.67850 0.32150 0.00000 1.00000
  Pd9 Pd 0.02050 0.61344 0.66891 1.00000
  Pd10 Pd 0.61344 0.02050 0.66891 1.00000
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