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Ca2Pd3Au

Alexandria ALEX

Alex-ID: agm005684882 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Pd3Au
Alex-ID
agm005684882
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.38
ų
Cell a
5.5295
Å
Cell b
5.5295
Å
Cell c
5.5295
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pd3Au
Ca
2.00 · 33.3%
Pd
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7146
eV/atom
Corrected total energy
-27.1477
eV
Raw total energy
-27.1477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ca2Pd3Au

Computed at

2023-08-07 06:22:50.221588

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: agm005684882).

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 agm005684882
data_agm005684882
_cell_length_a     5.52946
_cell_length_b     5.52946
_cell_length_c     5.52946
_cell_angle_alpha  59.93810
_cell_angle_beta   59.93811
_cell_angle_gamma  59.93811
_cell_volume       119.37781
_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
  Ca1 Ca 0.37615 0.37615 0.37615 1.00000
  Ca2 Ca 0.62385 0.62385 0.62385 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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