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Y2ThPd3

Alexandria ALEX

Alex-ID: agm017163751 · Space group: P-1 (#2)

Basic Information

Formula
Y2ThPd3
Alex-ID
agm017163751
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
281.05
ų
Cell a
5.7177
Å
Cell b
5.9571
Å
Cell c
8.8257
Å
α angle
81.69
°
β angle
73.76
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ThPd3
Y
4.00 · 33.3%
Th
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8686
eV/atom
Corrected total energy
-82.2767
eV
Raw total energy
-82.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.8347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1200_spg2

Decomposition

Y2ThPd3

Computed at

2024-10-26 07:56:13.938715

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: agm017163751).

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 agm017163751
data_agm017163751
_cell_length_a     5.71770
_cell_length_b     5.95705
_cell_length_c     8.82569
_cell_angle_alpha  81.68673
_cell_angle_beta   73.75901
_cell_angle_gamma  77.94134
_cell_volume       281.05323
_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
  Y1 Y 0.77824 0.96202 0.69716 1.00000
  Y2 Y 0.22781 0.38133 0.62441 1.00000
  Y3 Y 0.77219 0.61867 0.37559 1.00000
  Y4 Y 0.22176 0.03798 0.30284 1.00000
  Th1 Th 0.22831 0.71656 0.95764 1.00000
  Th2 Th 0.77169 0.28344 0.04236 1.00000
  Pd1 Pd 0.68211 0.80147 0.04924 1.00000
  Pd2 Pd 0.31789 0.19853 0.95076 1.00000
  Pd3 Pd 0.32951 0.86140 0.61390 1.00000
  Pd4 Pd 0.32585 0.52741 0.27078 1.00000
  Pd5 Pd 0.67415 0.47259 0.72922 1.00000
  Pd6 Pd 0.67049 0.13860 0.38610 1.00000
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