Navigation

HEAS Data Platform · Materials Science Database

CdPd3

Alexandria ALEX

Alex-ID: agm003296102 · Space group: I-42m (#121)

Basic Information

Formula
CdPd3
Alex-ID
agm003296102
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
276.20
ų
Cell a
5.4882
Å
Cell b
7.6064
Å
Cell c
7.6064
Å
α angle
82.52
°
β angle
68.85
°
γ angle
68.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd3
Cd
4.00 · 25.0%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-67.6742
eV
Raw total energy
-67.6742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1741_spg82

Decomposition

CdPd2 Cd2Pd7

Computed at

2022-01-17 09:36:48.541947

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: agm003296102).

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 agm003296102
data_agm003296102
_cell_length_a     5.48819
_cell_length_b     7.60636
_cell_length_c     7.60636
_cell_angle_alpha  82.52175
_cell_angle_beta   68.85296
_cell_angle_gamma  68.85296
_cell_volume       276.20247
_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 0.99799 0.27462 0.72516 1.00000
  Cd2 Cd 0.99778 0.72538 0.27484 1.00000
  Cd3 Cd 0.27684 0.72516 0.72538 1.00000
  Cd4 Cd 0.72739 0.27484 0.27462 1.00000
  Pd1 Pd 0.41545 0.00068 0.81292 1.00000
  Pd2 Pd 0.22905 0.99932 0.18708 1.00000
  Pd3 Pd 0.77163 0.81292 0.99932 1.00000
  Pd4 Pd 0.58387 0.18708 0.00068 1.00000
  Pd5 Pd 0.49781 0.34627 0.65287 1.00000
  Pd6 Pd 0.49696 0.65373 0.34713 1.00000
  Pd7 Pd 0.84932 0.65287 0.65373 1.00000
  Pd8 Pd 0.15592 0.34713 0.34627 1.00000
  Pd9 Pd 0.92893 0.99962 0.55903 1.00000
  Pd10 Pd 0.48758 0.00038 0.44097 1.00000
  Pd11 Pd 0.51204 0.55903 0.00038 1.00000
  Pd12 Pd 0.07145 0.44097 0.99962 1.00000
Get direct link