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Th2B12Os3Ru

Alexandria ALEX

Alex-ID: agm004496604 · Space group: R-3m (#166)

Basic Information

Formula
Th2B12Os3Ru
Alex-ID
agm004496604
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.58
ų
Cell a
8.1295
Å
Cell b
8.1295
Å
Cell c
8.1295
Å
α angle
41.89
°
β angle
41.89
°
γ angle
41.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2B12Os3Ru
Th
2.00 · 11.1%
B
12.00 · 66.7%
Os
3.00 · 16.7%
Ru
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5846
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-136.2528
eV
Raw total energy
-136.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
9.2197
Total magnetisation
0.5959
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Th(BOs)4 Th2B10Os B3Os2 Th(BRu)4

Computed at

2022-06-18 21:43:51.574501

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: agm004496604).

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 agm004496604
data_agm004496604
_cell_length_a     8.12951
_cell_length_b     8.12951
_cell_length_c     8.12951
_cell_angle_alpha  41.88521
_cell_angle_beta   41.88521
_cell_angle_gamma  41.88521
_cell_volume       216.58112
_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 0.63304 0.63304 0.63304 1.00000
  Th2 Th 0.36696 0.36696 0.36696 1.00000
  B1 B 0.34407 0.34407 0.03737 1.00000
  B2 B 0.92353 0.92353 0.35622 1.00000
  B3 B 0.35622 0.92353 0.92353 1.00000
  B4 B 0.03737 0.34407 0.34407 1.00000
  B5 B 0.92353 0.35622 0.92353 1.00000
  B6 B 0.34407 0.03737 0.34407 1.00000
  B7 B 0.65593 0.65593 0.96263 1.00000
  B8 B 0.07647 0.07647 0.64378 1.00000
  B9 B 0.64378 0.07647 0.07647 1.00000
  B10 B 0.96263 0.65593 0.65593 1.00000
  B11 B 0.07647 0.64378 0.07647 1.00000
  B12 B 0.65593 0.96263 0.65593 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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