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Ga5CuPd6

Alexandria ALEX

Alex-ID: agm006136452 · Space group: Cmmm (#65)

Basic Information

Formula
Ga5CuPd6
Alex-ID
agm006136452
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.59
ų
Cell a
4.2516
Å
Cell b
6.4894
Å
Cell c
6.7499
Å
α angle
90.00
°
β angle
107.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5CuPd6
Pd
6.00 · 50.0%
Cu
1.00 · 8.3%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-56.8260
eV
Raw total energy
-56.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
4.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

GaPd2 Cu GaPd

Computed at

2023-08-25 20:17:13.081507

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: agm006136452).

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 agm006136452
data_agm006136452
_cell_length_a     4.25158
_cell_length_b     6.48944
_cell_length_c     6.74995
_cell_angle_alpha  90.00016
_cell_angle_beta   107.52936
_cell_angle_gamma  89.99998
_cell_volume       177.58551
_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
  Pd1 Pd 0.82935 0.75574 0.66102 1.00000
  Pd2 Pd 0.82934 0.24426 0.66101 1.00000
  Pd3 Pd 0.50000 0.26910 1.00000 1.00000
  Pd4 Pd 0.50000 0.73090 0.00000 1.00000
  Pd5 Pd 0.17066 0.75574 0.33899 1.00000
  Pd6 Pd 0.17065 0.24426 0.33898 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.67144 0.50000 0.34034 1.00000
  Ga2 Ga 0.34423 1.00000 0.69182 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.65577 0.00000 0.30818 1.00000
  Ga5 Ga 0.32856 0.50000 0.65966 1.00000
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