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Ga(PdAu)2

Alexandria ALEX

Alex-ID: agm037894445 · Space group: I4/mmm (#139)

Basic Information

Formula
Ga(PdAu)2
Alex-ID
agm037894445
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.07
ų
Cell a
9.3949
Å
Cell b
9.3949
Å
Cell c
9.3949
Å
α angle
161.78
°
β angle
161.78
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(PdAu)2
Ga
1.00 · 20.0%
Pd
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-21.7420
eV
Raw total energy
-21.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

GaPd2 Au

Computed at

2025-03-01 03:20:51

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: agm037894445).

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 agm037894445
data_agm037894445
_cell_length_a     9.39491
_cell_length_b     9.39491
_cell_length_c     9.39491
_cell_angle_alpha  161.77613
_cell_angle_beta   161.77613
_cell_angle_gamma  25.88348
_cell_volume       81.07270
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.58450 0.58450 0.00000 1.00000
  Pd2 Pd 0.41550 0.41550 0.00000 1.00000
  Au1 Au 0.80568 0.80568 0.00000 1.00000
  Au2 Au 0.19432 0.19432 0.00000 1.00000
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