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Th8OsRu2

Alexandria ALEX

Alex-ID: agm006014571 · Space group: Cm (#8)

Basic Information

Formula
Th8OsRu2
Alex-ID
agm006014571
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
313.12
ų
Cell a
6.3231
Å
Cell b
7.8463
Å
Cell c
7.8463
Å
α angle
118.48
°
β angle
101.90
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8OsRu2
Th
8.00 · 72.7%
Os
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-90.7600
eV
Raw total energy
-90.7600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
14.5922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Th7Ru3 Th7Os3 Th

Computed at

2023-09-29 21:18:07

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: agm006014571).

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 agm006014571
data_agm006014571
_cell_length_a     6.32310
_cell_length_b     7.84626
_cell_length_c     7.84626
_cell_angle_alpha  118.48388
_cell_angle_beta   101.89659
_cell_angle_gamma  101.89659
_cell_volume       313.12493
_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 0.59778 0.37022 0.10787 1.00000
  Th2 Th 0.59778 0.10787 0.37022 1.00000
  Th3 Th 0.16365 0.34945 0.34945 1.00000
  Th4 Th 0.97839 0.18883 0.78528 1.00000
  Th5 Th 0.97839 0.78528 0.18883 1.00000
  Th6 Th 0.80484 0.65252 0.65252 1.00000
  Th7 Th 0.36122 0.89984 0.64709 1.00000
  Th8 Th 0.36122 0.64709 0.89984 1.00000
  Os1 Os 0.20561 0.00835 0.00835 1.00000
  Ru1 Ru 0.47539 0.70846 0.31602 1.00000
  Ru2 Ru 0.47539 0.31602 0.70846 1.00000
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