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Cd5Pd3

Alexandria ALEX

Alex-ID: agm009090293 · Space group: Immm (#71)

Basic Information

Formula
Cd5Pd3
Alex-ID
agm009090293
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.80
ų
Cell a
9.2346
Å
Cell b
9.2346
Å
Cell c
9.2346
Å
α angle
155.70
°
β angle
153.03
°
γ angle
36.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Pd3
Cd
5.00 · 62.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3025
eV/atom
Corrected total energy
-22.6160
eV
Raw total energy
-22.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1465
eV
DOS at Fermi level
2.0608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

Cd2Pd CdPd

Computed at

2024-04-23 17:00:04.649143

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: agm009090293).

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 agm009090293
data_agm009090293
_cell_length_a     9.23457
_cell_length_b     9.23457
_cell_length_c     9.23457
_cell_angle_alpha  155.69731
_cell_angle_beta   153.02803
_cell_angle_gamma  36.61969
_cell_volume       146.80116
_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 0.38199 0.38199 0.00000 1.00000
  Cd2 Cd 0.61801 0.61801 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.74947 0.24947 0.50000 1.00000
  Cd5 Cd 0.25053 0.75053 0.50000 1.00000
  Pd1 Pd 0.87410 0.87410 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.12590 0.12590 0.00000 1.00000
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