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Th2SiPt6

Alexandria ALEX

Alex-ID: agm069706675 · Space group: P-3m1 (#164)

Basic Information

Formula
Th2SiPt6
Alex-ID
agm069706675
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.73
ų
Cell a
5.7655
Å
Cell b
5.7655
Å
Cell c
5.8962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SiPt6
Th
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.0703
eV/atom
Corrected total energy
-66.4285
eV
Raw total energy
-66.4285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_311_spg12

Decomposition

ThSiPt3 ThPt3

Computed at

2024-12-04 13:01:20

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: agm069706675).

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 agm069706675
data_agm069706675
_cell_length_a     5.76548
_cell_length_b     5.76548
_cell_length_c     5.89616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.73457
_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 0.66667 0.33333 0.83114 1.00000
  Th2 Th 0.33333 0.66667 0.16886 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.34284 0.17142 0.30215 1.00000
  Pt2 Pt 0.82858 0.65716 0.30215 1.00000
  Pt3 Pt 0.82858 0.17142 0.30215 1.00000
  Pt4 Pt 0.65716 0.82858 0.69785 1.00000
  Pt5 Pt 0.17142 0.34284 0.69785 1.00000
  Pt6 Pt 0.17142 0.82858 0.69785 1.00000
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