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BOs

Alexandria ALEX

Alex-ID: agm005269543 · Space group: C2/m (#12)

Basic Information

Formula
BOs
Alex-ID
agm005269543
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.03
ų
Cell a
2.8919
Å
Cell b
4.2174
Å
Cell c
8.1466
Å
α angle
74.50
°
β angle
110.79
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BOs
B
4.00 · 50.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-0.0545
eV/atom
Corrected total energy
-72.0646
eV
Raw total energy
-72.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
3.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_503_spg139

Decomposition

BOs

Computed at

2024-10-03 22:23:25

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: agm005269543).

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 agm005269543
data_agm005269543
_cell_length_a     2.89192
_cell_length_b     4.21735
_cell_length_c     8.14664
_cell_angle_alpha  74.50101
_cell_angle_beta   110.78708
_cell_angle_gamma  90.09092
_cell_volume       89.03202
_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
  B1 B 0.40286 0.66925 0.90294 1.00000
  B2 B 0.59715 0.83074 0.09706 1.00000
  B3 B 0.40273 0.16926 0.40294 1.00000
  B4 B 0.59726 0.33076 0.59706 1.00000
  Os1 Os 0.32349 0.20797 0.82359 1.00000
  Os2 Os 0.67651 0.29202 0.17641 1.00000
  Os3 Os 0.32339 0.70798 0.32358 1.00000
  Os4 Os 0.67661 0.79203 0.67642 1.00000
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