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Pd2AuC

Alexandria ALEX

Alex-ID: agm002807352 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Pd2AuC
Alex-ID
agm002807352
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
120.55
ų
Cell a
6.4470
Å
Cell b
6.4470
Å
Cell c
5.4031
Å
α angle
53.37
°
β angle
53.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2AuC
C
2.00 · 25.0%
Au
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5412
eV/atom
Formation energy
0.4956
eV/atom
Corrected total energy
-41.8090
eV
Raw total energy
-41.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Pd3Au PdAu C

Computed at

2016-12-27 17:10:31

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: agm002807352).

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 agm002807352
data_agm002807352
_cell_length_a     6.44705
_cell_length_b     6.44705
_cell_length_c     5.40313
_cell_angle_alpha  53.37300
_cell_angle_beta   53.37300
_cell_angle_gamma  90.00000
_cell_volume       120.54820
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.51674 0.12500 0.25000 1.00000
  Pd2 Pd 0.23326 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.48326 0.75000 1.00000
  Pd4 Pd 0.87500 0.76674 0.75000 1.00000
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