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Th2B2Os

Alexandria ALEX

Alex-ID: agm003403145 · Space group: C2/m (#12)

Basic Information

Formula
Th2B2Os
Alex-ID
agm003403145
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.06
ų
Cell a
3.9036
Å
Cell b
5.6222
Å
Cell c
9.1087
Å
α angle
80.04
°
β angle
77.63
°
γ angle
69.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2B2Os
Th
4.00 · 40.0%
B
4.00 · 40.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
-0.2318
eV/atom
Corrected total energy
-81.1770
eV
Raw total energy
-81.1770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.5635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

Th7Os3 Th(BOs)2 ThB4

Computed at

2022-02-09 19:19:09.879241

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: agm003403145).

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 agm003403145
data_agm003403145
_cell_length_a     3.90355
_cell_length_b     5.62221
_cell_length_c     9.10873
_cell_angle_alpha  80.04187
_cell_angle_beta   77.62698
_cell_angle_gamma  69.68664
_cell_volume       182.05600
_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 0.70704 0.22689 0.35903 1.00000
  Th2 Th 0.88748 0.32115 0.90388 1.00000
  Th3 Th 0.29296 0.77311 0.64097 1.00000
  Th4 Th 0.11252 0.67885 0.09612 1.00000
  B1 B 0.02294 0.37933 0.57479 1.00000
  B2 B 0.57466 0.94223 0.90846 1.00000
  B3 B 0.97706 0.62067 0.42521 1.00000
  B4 B 0.42534 0.05777 0.09154 1.00000
  Os1 Os 0.55970 0.19059 0.69000 1.00000
  Os2 Os 0.44030 0.80941 0.31000 1.00000
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