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CaPdAu2

Alexandria ALEX

Alex-ID: agm005651050 · Space group: R-3m (#166)

Basic Information

Formula
CaPdAu2
Alex-ID
agm005651050
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.22
ų
Cell a
5.5516
Å
Cell b
5.5516
Å
Cell c
9.7657
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPdAu2
Ca
3.00 · 25.0%
Pd
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-48.4266
eV
Raw total energy
-48.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

CaAu2 Ca2Pd3Au4

Computed at

2023-07-11 20:16:10.021365

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: agm005651050).

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 agm005651050
data_agm005651050
_cell_length_a     5.55164
_cell_length_b     5.55164
_cell_length_c     9.76573
_cell_angle_alpha  73.48652
_cell_angle_beta   73.48652
_cell_angle_gamma  60.00000
_cell_volume       246.22240
_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 0.85820 0.85820 0.42541 1.00000
  Ca2 Ca 0.14180 0.14180 0.57459 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66694 0.66694 0.99918 1.00000
  Pd2 Pd 0.33306 0.33306 0.00082 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.41450 0.41450 0.25250 1.00000
  Au2 Au 0.91850 0.41450 0.25250 1.00000
  Au3 Au 0.41450 0.91850 0.25250 1.00000
  Au4 Au 0.58550 0.58550 0.74750 1.00000
  Au5 Au 0.58550 0.08150 0.74750 1.00000
  Au6 Au 0.08150 0.58550 0.74750 1.00000
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