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Cd4PdPt5

Alexandria ALEX

Alex-ID: agm006111512 · Space group: Pmmm (#47)

Basic Information

Formula
Cd4PdPt5
Alex-ID
agm006111512
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
171.15
ų
Cell a
3.9640
Å
Cell b
2.9347
Å
Cell c
14.7121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4PdPt5
Cd
4.00 · 40.0%
Pd
1.00 · 10.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-41.7008
eV
Raw total energy
-41.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
6.6262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Cd2PdPt Cd4PdPt3 CdPt3

Computed at

2023-10-17 19:18:20

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: agm006111512).

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 agm006111512
data_agm006111512
_cell_length_a     3.96397
_cell_length_b     2.93473
_cell_length_c     14.71209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.14863
_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 0.00000 0.00000 0.19256 1.00000
  Cd2 Cd 0.00000 0.00000 0.39775 1.00000
  Cd3 Cd 0.00000 0.00000 0.60225 1.00000
  Cd4 Cd 0.00000 0.00000 0.80744 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.09399 1.00000
  Pt2 Pt 0.50000 0.50000 0.29685 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.70315 1.00000
  Pt5 Pt 0.50000 0.50000 0.90601 1.00000
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