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GaPd3Au2

Alexandria ALEX

Alex-ID: agm005663606 · Space group: Cmmm (#65)

Basic Information

Formula
GaPd3Au2
Alex-ID
agm005663606
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.11
ų
Cell a
4.2384
Å
Cell b
6.7003
Å
Cell c
7.1680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPd3Au2
Ga
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-54.4709
eV
Raw total energy
-54.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
3.1474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

PdAu2 GaPd2

Computed at

2023-08-18 01:23:50.819291

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: agm005663606).

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 agm005663606
data_agm005663606
_cell_length_a     4.23842
_cell_length_b     6.70033
_cell_length_c     7.16798
_cell_angle_alpha  89.99977
_cell_angle_beta   89.99927
_cell_angle_gamma  71.56162
_cell_volume       193.11196
_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 0.34264 0.31472 0.00000 1.00000
  Ga2 Ga 0.65736 0.68528 0.00000 1.00000
  Pd1 Pd 0.82561 0.34882 0.77732 1.00000
  Pd2 Pd 0.49997 0.00000 0.24170 1.00000
  Pd3 Pd 0.17439 0.65118 0.22268 1.00000
  Pd4 Pd 0.82558 0.34882 0.22268 1.00000
  Pd5 Pd 0.17442 0.65118 0.77732 1.00000
  Pd6 Pd 0.50003 0.00000 0.75830 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.33281 0.33437 0.50000 1.00000
  Au4 Au 0.66719 0.66563 0.50000 1.00000
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