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Th2Si5Pt2Rh

Alexandria ALEX

Alex-ID: agm045552065 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Th2Si5Pt2Rh
Alex-ID
agm045552065
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
354.64
ų
Cell a
8.2583
Å
Cell b
8.2583
Å
Cell c
8.2583
Å
α angle
136.70
°
β angle
105.72
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si5Pt2Rh
Th
4.00 · 20.0%
Si
10.00 · 50.0%
Pt
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9919
eV/atom
Corrected total energy
-142.8121
eV
Raw total energy
-142.8121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Th2Si5Pt2Rh

Computed at

2024-09-25 04:29:38.193030

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: agm045552065).

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 agm045552065
data_agm045552065
_cell_length_a     8.25828
_cell_length_b     8.25828
_cell_length_c     8.25828
_cell_angle_alpha  136.69628
_cell_angle_beta   105.71657
_cell_angle_gamma  90.07981
_cell_volume       354.63575
_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 0.89699 0.12948 0.76750 1.00000
  Th2 Th 0.36198 0.62948 0.73250 1.00000
  Th3 Th 0.10301 0.87052 0.23250 1.00000
  Th4 Th 0.63802 0.37052 0.26750 1.00000
  Si1 Si 0.24207 0.38814 0.85394 1.00000
  Si2 Si 0.53420 0.88814 0.64606 1.00000
  Si3 Si 0.75793 0.61186 0.14606 1.00000
  Si4 Si 0.46580 0.11186 0.35394 1.00000
  Si5 Si 0.00000 0.25000 0.25000 1.00000
  Si6 Si 0.00000 0.75000 0.75000 1.00000
  Si7 Si 0.72353 0.97353 0.25000 1.00000
  Si8 Si 0.27647 0.02647 0.75000 1.00000
  Si9 Si 0.27647 0.52647 0.25000 1.00000
  Si10 Si 0.72353 0.47353 0.75000 1.00000
  Pt1 Pt 0.97209 0.36248 0.60960 1.00000
  Pt2 Pt 0.75288 0.86248 0.89040 1.00000
  Pt3 Pt 0.02791 0.63752 0.39040 1.00000
  Pt4 Pt 0.24712 0.13752 0.10960 1.00000
  Rh1 Rh 0.50000 0.75000 0.25000 1.00000
  Rh2 Rh 0.50000 0.25000 0.75000 1.00000
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