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CdPd8Pt5

Alexandria ALEX

Alex-ID: agm003680992 · Space group: I-4 (#82)

Basic Information

Formula
CdPd8Pt5
Alex-ID
agm003680992
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
235.28
ų
Cell a
6.7417
Å
Cell b
6.7417
Å
Cell c
6.7417
Å
α angle
111.17
°
β angle
106.13
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd8Pt5
Cd
1.00 · 7.1%
Pd
8.00 · 57.1%
Pt
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
0.1422
eV/atom
Corrected total energy
-70.9151
eV
Raw total energy
-70.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
21.9893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

Pd3Pt2 Cd2Pd7 Pd2Pt3

Computed at

2022-04-10 14:26:17.352743

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: agm003680992).

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 agm003680992
data_agm003680992
_cell_length_a     6.74171
_cell_length_b     6.74171
_cell_length_c     6.74171
_cell_angle_alpha  111.16731
_cell_angle_beta   106.12984
_cell_angle_gamma  111.16731
_cell_volume       235.28120
_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 0.25000 0.50000 0.75000 1.00000
  Pd1 Pd 0.14344 0.72152 0.07768 1.00000
  Pd2 Pd 0.92232 0.06576 0.64384 1.00000
  Pd3 Pd 0.74026 0.26654 0.34085 1.00000
  Pd4 Pd 0.65915 0.39941 0.92569 1.00000
  Pd5 Pd 0.52628 0.60059 0.25974 1.00000
  Pd6 Pd 0.57808 0.93424 0.85656 1.00000
  Pd7 Pd 0.35616 0.27848 0.42192 1.00000
  Pd8 Pd 0.07431 0.73346 0.47372 1.00000
  Pt1 Pt 0.04293 0.32317 0.12678 1.00000
  Pt2 Pt 0.87322 0.91616 0.19639 1.00000
  Pt3 Pt 0.80361 0.67683 0.71977 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.28023 0.08384 0.95707 1.00000
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