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Be2BOs

Alexandria ALEX

Alex-ID: agm005772863 · Space group: C2/c (#15)

Basic Information

Formula
Be2BOs
Alex-ID
agm005772863
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
71.13
ų
Cell a
4.0960
Å
Cell b
4.0892
Å
Cell c
5.2296
Å
α angle
66.99
°
β angle
79.39
°
γ angle
61.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2BOs
Be
4.00 · 50.0%
B
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-52.3560
eV
Raw total energy
-52.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1342
eV
DOS at Fermi level
2.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7576_spg15

Decomposition

BeB2 B3Os2 Be3Os

Computed at

2023-07-11 19:31:11.211213

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: agm005772863).

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 agm005772863
data_agm005772863
_cell_length_a     4.09603
_cell_length_b     4.08917
_cell_length_c     5.22960
_cell_angle_alpha  66.98554
_cell_angle_beta   79.39325
_cell_angle_gamma  61.91351
_cell_volume       71.12651
_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
  Be1 Be 0.60817 0.40570 0.83276 1.00000
  Be2 Be 0.89183 0.76154 0.83276 1.00000
  Be3 Be 0.39183 0.59430 0.16724 1.00000
  Be4 Be 0.10817 0.23846 0.16724 1.00000
  B1 B 0.25000 0.74715 0.50571 1.00000
  B2 B 0.75000 0.25285 0.49429 1.00000
  Os1 Os 0.25000 0.15007 0.69985 1.00000
  Os2 Os 0.75000 0.84993 0.30015 1.00000
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