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ThPd3

Alexandria ALEX

Alex-ID: agm010129795 · Space group: R-3m (#166)

Basic Information

Formula
ThPd3
Alex-ID
agm010129795
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.41
ų
Cell a
8.2516
Å
Cell b
8.2516
Å
Cell c
8.2516
Å
α angle
41.88
°
β angle
41.88
°
γ angle
41.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPd3
Th
3.00 · 25.0%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.9379
eV/atom
Corrected total energy
-80.2575
eV
Raw total energy
-80.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
2.7678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

ThPd3

Computed at

2024-11-13 08:35:17.080609

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: agm010129795).

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 agm010129795
data_agm010129795
_cell_length_a     8.25162
_cell_length_b     8.25162
_cell_length_c     8.25162
_cell_angle_alpha  41.87628
_cell_angle_beta   41.87628
_cell_angle_gamma  41.87628
_cell_volume       226.40569
_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 0.77951 0.77951 0.77951 1.00000
  Th2 Th 0.22049 0.22049 0.22049 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.71670 0.23557 0.71670 1.00000
  Pd2 Pd 0.23557 0.71670 0.71670 1.00000
  Pd3 Pd 0.71670 0.71670 0.23557 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pd7 Pd 0.28330 0.28330 0.76443 1.00000
  Pd8 Pd 0.76443 0.28330 0.28330 1.00000
  Pd9 Pd 0.28330 0.76443 0.28330 1.00000
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