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Th3AlOs3

Alexandria ALEX

Alex-ID: agm003547409 · Space group: P6_3/m (#176)

Basic Information

Formula
Th3AlOs3
Alex-ID
agm003547409
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
358.72
ų
Cell a
5.6684
Å
Cell b
8.5484
Å
Cell c
8.5484
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3AlOs3
Th
6.00 · 42.9%
Al
2.00 · 14.3%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3448
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-120.3152
eV
Raw total energy
-120.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Th5Os3 Th2AlOs2 ThOs2

Computed at

2022-03-23 08:19:35.171820

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: agm003547409).

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 agm003547409
data_agm003547409
_cell_length_a     5.66840
_cell_length_b     8.54838
_cell_length_c     8.54838
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.72214
_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 0.75000 0.70570 0.65244 1.00000
  Th2 Th 0.75000 0.34756 0.05326 1.00000
  Th3 Th 0.75000 0.94674 0.29430 1.00000
  Th4 Th 0.25000 0.29430 0.34756 1.00000
  Th5 Th 0.25000 0.65244 0.94674 1.00000
  Th6 Th 0.25000 0.05326 0.70570 1.00000
  Al1 Al 0.25000 0.66667 0.33333 1.00000
  Al2 Al 0.75000 0.33333 0.66667 1.00000
  Os1 Os 0.25000 0.68026 0.62775 1.00000
  Os2 Os 0.25000 0.37225 0.05252 1.00000
  Os3 Os 0.25000 0.94748 0.31974 1.00000
  Os4 Os 0.75000 0.31974 0.37225 1.00000
  Os5 Os 0.75000 0.62775 0.94748 1.00000
  Os6 Os 0.75000 0.05252 0.68026 1.00000
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