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ThSiPdPt

Alexandria ALEX

Alex-ID: agm005209153 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThSiPdPt
Alex-ID
agm005209153
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
158.22
ų
Cell a
4.0545
Å
Cell b
4.0545
Å
Cell c
9.6244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiPdPt
Th
2.00 · 25.0%
Si
2.00 · 25.0%
Pd
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.9573
eV/atom
Corrected total energy
-55.9106
eV
Raw total energy
-55.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1102
eV
DOS at Fermi level
4.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

Th2Si4PdPt3 ThPdPt Th(SiPd)2

Computed at

2022-07-10 18:15:28.112872

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: agm005209153).

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 agm005209153
data_agm005209153
_cell_length_a     4.05451
_cell_length_b     4.05451
_cell_length_c     9.62438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.21584
_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 0.00000 0.50000 0.77865 1.00000
  Th2 Th 0.50000 0.00000 0.22135 1.00000
  Si1 Si 0.00000 0.50000 0.35621 1.00000
  Si2 Si 0.50000 0.00000 0.64379 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.90228 1.00000
  Pt2 Pt 0.00000 0.50000 0.09772 1.00000
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