Navigation

HEAS Data Platform · Materials Science Database

Th2Si4Os3Rh

Alexandria ALEX

Alex-ID: agm036333735 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2Si4Os3Rh
Alex-ID
agm036333735
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
175.04
ų
Cell a
4.2063
Å
Cell b
4.2063
Å
Cell c
9.8932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si4Os3Rh
Th
2.00 · 20.0%
Si
4.00 · 40.0%
Os
3.00 · 30.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8628
eV/atom
Corrected total energy
-86.2058
eV
Raw total energy
-86.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Th2Si4Os3Rh

Computed at

2024-10-02 05:30:26.934059

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: agm036333735).

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 agm036333735
data_agm036333735
_cell_length_a     4.20626
_cell_length_b     4.20626
_cell_length_c     9.89317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.03608
_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 0.00000 0.24530 1.00000
  Th2 Th 0.00000 0.50000 0.75470 1.00000
  Si1 Si 0.00000 0.50000 0.37764 1.00000
  Si2 Si 0.50000 0.00000 0.87990 1.00000
  Si3 Si 0.50000 0.00000 0.62236 1.00000
  Si4 Si 0.00000 0.50000 0.12010 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link