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CdPd6Pt23

Alexandria ALEX

Alex-ID: agm006089557 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CdPd6Pt23
Alex-ID
agm006089557
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
487.59
ų
Cell a
9.6281
Å
Cell b
9.6281
Å
Cell c
7.8803
Å
α angle
65.84
°
β angle
65.84
°
γ angle
48.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd6Pt23
Cd
1.00 · 3.3%
Pd
6.00 · 20.0%
Pt
23.00 · 76.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-171.6635
eV
Raw total energy
-171.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
49.1405
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C23_1_spg139

Decomposition

Cd2Pd3 PdPt4 CdPt3

Computed at

2023-08-07 09:59:45.845671

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: agm006089557).

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 agm006089557
data_agm006089557
_cell_length_a     9.62808
_cell_length_b     9.62808
_cell_length_c     7.88030
_cell_angle_alpha  65.84321
_cell_angle_beta   65.84321
_cell_angle_gamma  48.31358
_cell_volume       487.58858
_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 0.50000 1.00000
  Pd1 Pd 0.74983 0.74983 0.25017 1.00000
  Pd2 Pd 0.25017 0.25017 0.74983 1.00000
  Pd3 Pd 0.75000 0.25000 0.25000 1.00000
  Pd4 Pd 0.25000 0.75000 0.75000 1.00000
  Pd5 Pd 0.75000 0.25000 0.75000 1.00000
  Pd6 Pd 0.25000 0.75000 0.25000 1.00000
  Pt1 Pt 0.61916 0.12546 0.12769 1.00000
  Pt2 Pt 0.38084 0.87454 0.87231 1.00000
  Pt3 Pt 0.12769 0.12769 0.61916 1.00000
  Pt4 Pt 0.12769 0.12769 0.12546 1.00000
  Pt5 Pt 0.87231 0.87231 0.38084 1.00000
  Pt6 Pt 0.87231 0.87231 0.87454 1.00000
  Pt7 Pt 0.12546 0.61916 0.12769 1.00000
  Pt8 Pt 0.87454 0.38084 0.87231 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.50000 1.00000
  Pt11 Pt 0.50000 0.00000 0.00000 1.00000
  Pt12 Pt 0.00000 0.50000 0.50000 1.00000
  Pt13 Pt 0.50000 0.00000 0.50000 1.00000
  Pt14 Pt 0.00000 0.50000 0.00000 1.00000
  Pt15 Pt 0.88798 0.37281 0.36961 1.00000
  Pt16 Pt 0.11202 0.62719 0.63039 1.00000
  Pt17 Pt 0.36961 0.36961 0.88798 1.00000
  Pt18 Pt 0.36961 0.36961 0.37281 1.00000
  Pt19 Pt 0.63039 0.63039 0.11202 1.00000
  Pt20 Pt 0.63039 0.63039 0.62719 1.00000
  Pt21 Pt 0.37281 0.88798 0.36961 1.00000
  Pt22 Pt 0.62719 0.11202 0.63039 1.00000
  Pt23 Pt 0.00000 0.00000 0.00000 1.00000
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