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Th8Os3RhS4

Alexandria ALEX

Alex-ID: agm004728985 · Space group: R-3m (#166)

Basic Information

Formula
Th8Os3RhS4
Alex-ID
agm004728985
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.30
ų
Cell a
8.1540
Å
Cell b
8.5550
Å
Cell c
8.1541
Å
α angle
118.46
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Os3RhS4
Th
8.00 · 50.0%
Os
3.00 · 18.8%
Rh
1.00 · 6.3%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.2862
eV/atom
Corrected total energy
-137.5084
eV
Raw total energy
-134.8545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Th5Os3 Th2OsRh ThOs2 Th5OsS4

Computed at

2023-02-05 12:31:51.184185

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: agm004728985).

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 agm004728985
data_agm004728985
_cell_length_a     8.15404
_cell_length_b     8.55497
_cell_length_c     8.15411
_cell_angle_alpha  118.46433
_cell_angle_beta   119.99973
_cell_angle_gamma  90.00000
_cell_volume       411.29621
_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 0.24367 0.72498 0.98136 1.00000
  Th2 Th 0.24367 0.72498 0.48734 1.00000
  Th3 Th 0.25832 0.27500 0.51663 1.00000
  Th4 Th 0.73770 0.72498 0.98136 1.00000
  Th5 Th 0.26230 0.27502 0.01864 1.00000
  Th6 Th 0.74168 0.72500 0.48337 1.00000
  Th7 Th 0.75633 0.27502 0.51266 1.00000
  Th8 Th 0.75633 0.27502 0.01864 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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