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Th(CdPd3)2

Alexandria ALEX

Alex-ID: agm003496263 · Space group: R3m (#160)

Basic Information

Formula
Th(CdPd3)2
Alex-ID
agm003496263
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
185.50
ų
Cell a
5.6403
Å
Cell b
5.6403
Å
Cell c
7.4792
Å
α angle
67.85
°
β angle
67.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CdPd3)2
Th
1.00 · 11.1%
Cd
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-43.7555
eV
Raw total energy
-43.7555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

Th3CdPd12 ThCdPd6 CdPd

Computed at

2022-03-10 11:54:48.715559

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: agm003496263).

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 agm003496263
data_agm003496263
_cell_length_a     5.64025
_cell_length_b     5.64025
_cell_length_c     7.47919
_cell_angle_alpha  67.84812
_cell_angle_beta   67.84812
_cell_angle_gamma  60.00000
_cell_volume       185.49861
_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
  Th1 Th 0.33383 0.33383 0.99851 1.00000
  Cd1 Cd 0.76166 0.76166 0.71503 1.00000
  Cd2 Cd 0.56682 0.56682 0.29954 1.00000
  Pd1 Pd 0.78185 0.27284 0.67249 1.00000
  Pd2 Pd 0.27281 0.78185 0.67249 1.00000
  Pd3 Pd 0.27284 0.27281 0.67249 1.00000
  Pd4 Pd 0.05445 0.56701 0.32413 1.00000
  Pd5 Pd 0.05441 0.05445 0.32413 1.00000
  Pd6 Pd 0.56701 0.05441 0.32413 1.00000
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