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Cd3(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm005672003 · Space group: C2/c (#15)

Basic Information

Formula
Cd3(Pd2Pt)2
Alex-ID
agm005672003
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.30
ų
Cell a
7.3861
Å
Cell b
7.7712
Å
Cell c
7.3861
Å
α angle
59.74
°
β angle
104.83
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(Pd2Pt)2
Cd
6.00 · 33.3%
Pd
8.00 · 44.4%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-74.8030
eV
Raw total energy
-74.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
9.1904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1239_spg15

Decomposition

Cd2Pd3 PdPt4 CdPt3

Computed at

2023-06-27 22:04:41.371558

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: agm005672003).

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 agm005672003
data_agm005672003
_cell_length_a     7.38608
_cell_length_b     7.77116
_cell_length_c     7.38613
_cell_angle_alpha  59.74183
_cell_angle_beta   104.82517
_cell_angle_gamma  120.25849
_cell_volume       316.30359
_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 0.98502 0.02621 0.27087 1.00000
  Cd2 Cd 0.27086 0.47379 0.98502 1.00000
  Cd3 Cd 0.01498 0.97379 0.72913 1.00000
  Cd4 Cd 0.72914 0.52621 0.01498 1.00000
  Cd5 Cd 0.51695 0.25001 0.51695 1.00000
  Cd6 Cd 0.48305 0.74999 0.48305 1.00000
  Pd1 Pd 0.21210 0.40661 0.37388 1.00000
  Pd2 Pd 0.37387 0.09338 0.21210 1.00000
  Pd3 Pd 0.78790 0.59339 0.62612 1.00000
  Pd4 Pd 0.62613 0.90662 0.78790 1.00000
  Pd5 Pd 0.79015 0.19506 0.37386 1.00000
  Pd6 Pd 0.37385 0.30493 0.79016 1.00000
  Pd7 Pd 0.20985 0.80494 0.62614 1.00000
  Pd8 Pd 0.62615 0.69507 0.20984 1.00000
  Pt1 Pt 0.98307 0.33539 0.69702 1.00000
  Pt2 Pt 0.69702 0.16461 0.98307 1.00000
  Pt3 Pt 0.01693 0.66461 0.30298 1.00000
  Pt4 Pt 0.30298 0.83539 0.01693 1.00000
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