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ThSiPt

Alexandria ALEX

Alex-ID: agm005246715 · Space group: Imma (#74)

Basic Information

Formula
ThSiPt
Alex-ID
agm005246715
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
128.49
ų
Cell a
8.1839
Å
Cell b
8.1839
Å
Cell c
8.1839
Å
α angle
151.89
°
β angle
150.09
°
γ angle
41.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiPt
Th
2.00 · 33.3%
Si
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-1.0014
eV/atom
Corrected total energy
-43.8755
eV
Raw total energy
-43.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0845
eV
DOS at Fermi level
3.7392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

ThSiPt

Computed at

2023-04-20 22:10:35.338562

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: agm005246715).

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 agm005246715
data_agm005246715
_cell_length_a     8.18386
_cell_length_b     8.18386
_cell_length_c     8.18386
_cell_angle_alpha  151.88647
_cell_angle_beta   150.09362
_cell_angle_gamma  41.50855
_cell_volume       128.48825
_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 0.62231 0.87231 0.75000 1.00000
  Th2 Th 0.37769 0.12769 0.25000 1.00000
  Si1 Si 0.03899 0.28899 0.75000 1.00000
  Si2 Si 0.96101 0.71101 0.25000 1.00000
  Pt1 Pt 0.19395 0.44395 0.75000 1.00000
  Pt2 Pt 0.80605 0.55605 0.25000 1.00000
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