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Th2Si(PtRh2)2

Alexandria ALEX

Alex-ID: agm004567006 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2Si(PtRh2)2
Alex-ID
agm004567006
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.14
ų
Cell a
6.0991
Å
Cell b
6.0991
Å
Cell c
6.0991
Å
α angle
91.26
°
β angle
119.28
°
γ angle
119.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si(PtRh2)2
Th
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0083
eV/atom
Corrected total energy
-70.9243
eV
Raw total energy
-70.9243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Th2SiRh6 ThPt2 Th6Si19Rh30 ThPt2Rh

Computed at

2022-06-19 20:52:46.332753

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: agm004567006).

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 agm004567006
data_agm004567006
_cell_length_a     6.09905
_cell_length_b     6.09905
_cell_length_c     6.09905
_cell_angle_alpha  91.25903
_cell_angle_beta   119.27578
_cell_angle_gamma  119.27578
_cell_volume       162.13859
_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 0.50000 0.75000 0.25000 1.00000
  Th2 Th 0.50000 0.25000 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 1.00000 0.72722 0.72722 1.00000
  Pt2 Pt 0.00000 0.27278 0.27278 1.00000
  Rh1 Rh 0.00000 0.73489 0.26511 1.00000
  Rh2 Rh 0.46978 0.73489 0.73489 1.00000
  Rh3 Rh 0.00000 0.26511 0.73489 1.00000
  Rh4 Rh 0.53022 0.26511 0.26511 1.00000
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