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Th(UOs)3

Alexandria ALEX

Alex-ID: agm005403849 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Th(UOs)3
Alex-ID
agm005403849
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
391.83
ų
Cell a
7.3175
Å
Cell b
7.3175
Å
Cell c
7.3175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(UOs)3
Os
6.00 · 42.9%
U
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
1.1227
eV/atom
Formation energy
0.8843
eV/atom
Corrected total energy
-137.5715
eV
Raw total energy
-137.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.0544
Total magnetisation
11.0221
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Th2UOs3 UOs3 U2Os

Computed at

2022-10-05 20:12:57

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: agm005403849).

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 agm005403849
data_agm005403849
_cell_length_a     7.31754
_cell_length_b     7.31754
_cell_length_c     7.31754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.82864
_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
  Os1 Os 0.00000 0.25000 0.50000 1.00000
  Os2 Os 0.00000 0.75000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.75000 1.00000
  Os4 Os 0.75000 0.50000 0.00000 1.00000
  Os5 Os 0.50000 0.00000 0.25000 1.00000
  Os6 Os 0.25000 0.50000 0.00000 1.00000
  U1 U 0.25000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.25000 1.00000
  U3 U 0.50000 0.75000 0.00000 1.00000
  U4 U 0.75000 0.00000 0.50000 1.00000
  U5 U 0.00000 0.50000 0.75000 1.00000
  U6 U 0.50000 0.25000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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