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Cd(PtAu3)2

Alexandria ALEX

Alex-ID: agm005671289 · Space group: C2/m (#12)

Basic Information

Formula
Cd(PtAu3)2
Alex-ID
agm005671289
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.80
ų
Cell a
4.1331
Å
Cell b
6.5600
Å
Cell c
6.4964
Å
α angle
107.05
°
β angle
108.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(PtAu3)2
Cd
1.00 · 11.1%
Pt
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-33.1562
eV
Raw total energy
-33.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.9269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

PtAu6 CdPtAu2 Pt

Computed at

2023-07-06 16:15:10.376094

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: agm005671289).

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 agm005671289
data_agm005671289
_cell_length_a     4.13306
_cell_length_b     6.55996
_cell_length_c     6.49644
_cell_angle_alpha  107.04502
_cell_angle_beta   108.54820
_cell_angle_gamma  90.00000
_cell_volume       158.80489
_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
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.94653 0.16526 0.89307 1.00000
  Pt2 Pt 0.05347 0.83474 0.10693 1.00000
  Au1 Au 0.39005 0.83656 0.78009 1.00000
  Au2 Au 0.60995 0.16344 0.21991 1.00000
  Au3 Au 0.72277 0.83522 0.44553 1.00000
  Au4 Au 0.16498 0.50257 0.32997 1.00000
  Au5 Au 0.27723 0.16478 0.55447 1.00000
  Au6 Au 0.83502 0.49743 0.67003 1.00000
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