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Ca2Pd3PtAu12

Alexandria ALEX

Alex-ID: agm004495623 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Pd3PtAu12
Alex-ID
agm004495623
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.49
ų
Cell a
9.8873
Å
Cell b
9.8873
Å
Cell c
9.8873
Å
α angle
42.31
°
β angle
42.31
°
γ angle
42.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pd3PtAu12
Ca
2.00 · 11.1%
Pd
3.00 · 16.7%
Pt
1.00 · 5.6%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3368
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-64.9474
eV
Raw total energy
-64.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

CaPdAu4 PdAu5 PdAu3 Ca3Pt7Au2

Computed at

2022-06-19 02:15:48.415140

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: agm004495623).

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 agm004495623
data_agm004495623
_cell_length_a     9.88728
_cell_length_b     9.88728
_cell_length_c     9.88728
_cell_angle_alpha  42.31450
_cell_angle_beta   42.31450
_cell_angle_gamma  42.31450
_cell_volume       396.49252
_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 0.64828 0.64828 0.64828 1.00000
  Ca2 Ca 0.35172 0.35172 0.35172 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.42082 0.42082 0.80627 1.00000
  Au2 Au 0.89814 0.89814 0.39042 1.00000
  Au3 Au 0.39042 0.89814 0.89814 1.00000
  Au4 Au 0.80627 0.42082 0.42082 1.00000
  Au5 Au 0.89814 0.39042 0.89814 1.00000
  Au6 Au 0.42082 0.80627 0.42082 1.00000
  Au7 Au 0.57918 0.57918 0.19373 1.00000
  Au8 Au 0.10186 0.10186 0.60958 1.00000
  Au9 Au 0.60958 0.10186 0.10186 1.00000
  Au10 Au 0.19373 0.57918 0.57918 1.00000
  Au11 Au 0.10186 0.60958 0.10186 1.00000
  Au12 Au 0.57918 0.19373 0.57918 1.00000
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