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Cd3Pd3Pt2

Alexandria ALEX

Alex-ID: agm009684563 · Space group: Pmmn (#59)

Basic Information

Formula
Cd3Pd3Pt2
Alex-ID
agm009684563
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
272.49
ų
Cell a
11.8974
Å
Cell b
4.7313
Å
Cell c
4.8408
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Pd3Pt2
Cd
6.00 · 37.5%
Pd
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-65.6173
eV
Raw total energy
-65.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.2703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Cd5Pd6Pt CdPt3

Computed at

2024-03-31 14:32:43

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: agm009684563).

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 agm009684563
data_agm009684563
_cell_length_a     11.89741
_cell_length_b     4.73128
_cell_length_c     4.84084
_cell_angle_alpha  89.98745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.49083
_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 0.49358 0.74996 0.69482 1.00000
  Cd2 Cd 0.99358 0.25004 0.30518 1.00000
  Cd3 Cd 0.00642 0.74996 0.69482 1.00000
  Cd4 Cd 0.50642 0.25004 0.30518 1.00000
  Cd5 Cd 0.25000 0.24978 0.33278 1.00000
  Cd6 Cd 0.75000 0.75022 0.66722 1.00000
  Pd1 Pd 0.37525 0.24987 0.82650 1.00000
  Pd2 Pd 0.87525 0.75013 0.17350 1.00000
  Pd3 Pd 0.12475 0.24987 0.82650 1.00000
  Pd4 Pd 0.62475 0.75013 0.17350 1.00000
  Pd5 Pd 0.25000 0.74981 0.69355 1.00000
  Pd6 Pd 0.75000 0.25019 0.30645 1.00000
  Pt1 Pt 0.86981 0.25013 0.80944 1.00000
  Pt2 Pt 0.36981 0.74987 0.19056 1.00000
  Pt3 Pt 0.63019 0.25013 0.80944 1.00000
  Pt4 Pt 0.13019 0.74987 0.19056 1.00000
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