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Th2Os

Alexandria ALEX

Alex-ID: agm010214064 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Th2Os
Alex-ID
agm010214064
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
648.19
ų
Cell a
9.7142
Å
Cell b
9.7142
Å
Cell c
9.7142
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Os
Th
16.00 · 66.7%
Os
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1624
eV/atom
Corrected total energy
-212.4938
eV
Raw total energy
-212.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2221_spg227

Decomposition

Th5Os3 Th7Os3

Computed at

2024-05-15 06:34:44.911429

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: agm010214064).

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 agm010214064
data_agm010214064
_cell_length_a     9.71416
_cell_length_b     9.71416
_cell_length_c     9.71416
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       648.18792
_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 0.12500 0.12500 0.62500 1.00000
  Th2 Th 0.62500 0.12500 0.12500 1.00000
  Th3 Th 0.12500 0.62500 0.12500 1.00000
  Th4 Th 0.12500 0.12500 0.12500 1.00000
  Th5 Th 0.30963 0.69037 0.30963 1.00000
  Th6 Th 0.69037 0.30963 0.69037 1.00000
  Th7 Th 0.69037 0.30963 0.30963 1.00000
  Th8 Th 0.30963 0.69037 0.69037 1.00000
  Th9 Th 0.30963 0.30963 0.69037 1.00000
  Th10 Th 0.69037 0.69037 0.30963 1.00000
  Th11 Th 0.94037 0.55963 0.94037 1.00000
  Th12 Th 0.55963 0.94037 0.55963 1.00000
  Th13 Th 0.55963 0.94037 0.94037 1.00000
  Th14 Th 0.94037 0.55963 0.55963 1.00000
  Th15 Th 0.94037 0.94037 0.55963 1.00000
  Th16 Th 0.55963 0.55963 0.94037 1.00000
  Os1 Os 0.89265 0.89265 0.32204 1.00000
  Os2 Os 0.32204 0.89265 0.89265 1.00000
  Os3 Os 0.89265 0.32204 0.89265 1.00000
  Os4 Os 0.89265 0.89265 0.89265 1.00000
  Os5 Os 0.35735 0.35735 0.92796 1.00000
  Os6 Os 0.92796 0.35735 0.35735 1.00000
  Os7 Os 0.35735 0.92796 0.35735 1.00000
  Os8 Os 0.35735 0.35735 0.35735 1.00000
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