Navigation

HEAS Data Platform · Materials Science Database

Th3Si2Os7

Alexandria ALEX

Alex-ID: agm024280262 · Space group: R-3m (#166)

Basic Information

Formula
Th3Si2Os7
Alex-ID
agm024280262
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.97
ų
Cell a
5.5688
Å
Cell b
5.5688
Å
Cell c
8.6670
Å
α angle
71.41
°
β angle
108.59
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Si2Os7
Th
3.00 · 25.0%
Si
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.3967
eV/atom
Corrected total energy
-116.4816
eV
Raw total energy
-116.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.0437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Th(SiOs)2 Os ThOs2

Computed at

2025-05-17 12:39:12

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: agm024280262).

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 agm024280262
data_agm024280262
_cell_length_a     5.56879
_cell_length_b     5.56879
_cell_length_c     8.66696
_cell_angle_alpha  71.40647
_cell_angle_beta   108.59353
_cell_angle_gamma  120.21879
_cell_volume       215.97373
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.85811 0.14189 0.57459 1.00000
  Th3 Th 0.14189 0.85811 0.42541 1.00000
  Si1 Si 0.66572 0.33428 0.99436 1.00000
  Si2 Si 0.33428 0.66572 0.00564 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41936 0.07386 0.76422 1.00000
  Os3 Os 0.92614 0.58064 0.76422 1.00000
  Os4 Os 0.42117 0.57883 0.76627 1.00000
  Os5 Os 0.58064 0.92614 0.23578 1.00000
  Os6 Os 0.57883 0.42117 0.23373 1.00000
  Os7 Os 0.07386 0.41936 0.23578 1.00000
Get direct link