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Cd(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005649891 · Space group: P-1 (#2)

Basic Information

Formula
Cd(Pd3Pt)2
Alex-ID
agm005649891
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.51
ų
Cell a
5.4094
Å
Cell b
6.5475
Å
Cell c
9.7751
Å
α angle
114.96
°
β angle
97.76
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Pd3Pt)2
Cd
2.00 · 11.1%
Pd
12.00 · 66.7%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-88.1561
eV
Raw total energy
-88.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
26.4632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3141_spg2

Decomposition

Pd3Pt2 Cd2Pd7 Pd2Pt3

Computed at

2023-07-09 06:32:25.926272

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: agm005649891).

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 agm005649891
data_agm005649891
_cell_length_a     5.40943
_cell_length_b     6.54747
_cell_length_c     9.77515
_cell_angle_alpha  114.96443
_cell_angle_beta   97.76459
_cell_angle_gamma  77.93612
_cell_volume       306.50839
_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
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.80451 0.09336 0.79260 1.00000
  Pd2 Pd 0.39632 0.30314 0.39411 1.00000
  Pd3 Pd 0.34591 0.19484 0.09350 1.00000
  Pd4 Pd 0.89028 0.32645 0.39948 1.00000
  Pd5 Pd 0.84660 0.19429 0.09772 1.00000
  Pd6 Pd 0.46175 0.37802 0.69194 1.00000
  Pd7 Pd 0.19549 0.90664 0.20740 1.00000
  Pd8 Pd 0.60368 0.69686 0.60589 1.00000
  Pd9 Pd 0.65409 0.80516 0.90650 1.00000
  Pd10 Pd 0.10972 0.67355 0.60052 1.00000
  Pd11 Pd 0.15340 0.80571 0.90228 1.00000
  Pd12 Pd 0.53825 0.62198 0.30806 1.00000
  Pt1 Pt 0.69715 0.91021 0.21405 1.00000
  Pt2 Pt 0.04059 0.58305 0.26750 1.00000
  Pt3 Pt 0.95941 0.41695 0.73250 1.00000
  Pt4 Pt 0.30285 0.08979 0.78595 1.00000
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