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Th2SiPd3

Alexandria ALEX

Alex-ID: agm003427880 · Space group: Fmmm (#69)

Basic Information

Formula
Th2SiPd3
Alex-ID
agm003427880
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
257.35
ų
Cell a
5.7623
Å
Cell b
5.7623
Å
Cell c
9.0160
Å
α angle
111.96
°
β angle
111.96
°
γ angle
80.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SiPd3
Th
4.00 · 33.3%
Si
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.8442
eV/atom
Corrected total energy
-81.8231
eV
Raw total energy
-81.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
9.3220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

Th3Pd5 ThSiPd ThPd3

Computed at

2022-02-14 16:40:53.179491

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: agm003427880).

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 agm003427880
data_agm003427880
_cell_length_a     5.76229
_cell_length_b     5.76229
_cell_length_c     9.01601
_cell_angle_alpha  111.95722
_cell_angle_beta   111.95722
_cell_angle_gamma  80.20662
_cell_volume       257.35240
_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 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.75594 0.24406 0.00000 1.00000
  Th3 Th 0.25000 0.75000 0.50000 1.00000
  Th4 Th 0.24406 0.75594 0.00000 1.00000
  Si1 Si 0.66453 0.66453 0.32907 1.00000
  Si2 Si 0.33547 0.33547 0.67093 1.00000
  Pd1 Pd 0.82361 0.82361 0.17240 1.00000
  Pd2 Pd 0.65121 0.65121 0.82760 1.00000
  Pd3 Pd 0.17639 0.17639 0.82760 1.00000
  Pd4 Pd 0.34879 0.34879 0.17240 1.00000
  Pd5 Pd 0.17905 0.17905 0.35810 1.00000
  Pd6 Pd 0.82095 0.82095 0.64190 1.00000
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