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BeOs2

Alexandria ALEX

Alex-ID: agm005443639 · Space group: Cm (#8)

Basic Information

Formula
BeOs2
Alex-ID
agm005443639
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.29
ų
Cell a
4.7924
Å
Cell b
4.7924
Å
Cell c
5.9231
Å
α angle
81.38
°
β angle
81.38
°
γ angle
34.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeOs2
Be
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2494
eV/atom
Formation energy
0.0821
eV/atom
Corrected total energy
-51.8788
eV
Raw total energy
-51.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1787
eV
DOS at Fermi level
3.9993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

Be3Os2 Os

Computed at

2023-03-19 05:42:00.524346

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: agm005443639).

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 agm005443639
data_agm005443639
_cell_length_a     4.79241
_cell_length_b     4.79241
_cell_length_c     5.92305
_cell_angle_alpha  81.38442
_cell_angle_beta   81.38442
_cell_angle_gamma  34.08430
_cell_volume       75.29445
_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 0.02195 0.02195 0.95709 1.00000
  Be2 Be 0.28520 0.28520 0.37767 1.00000
  Os1 Os 0.67516 0.67516 0.69725 1.00000
  Os2 Os 0.58400 0.58400 0.23585 1.00000
  Os3 Os 0.95287 0.95287 0.58310 1.00000
  Os4 Os 0.31415 0.31415 0.98237 1.00000
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