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BeOs2

Alexandria ALEX

Alex-ID: agm005504370 · Space group: P-62m (#189)

Basic Information

Formula
BeOs2
Alex-ID
agm005504370
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
111.65
ų
Cell a
5.9176
Å
Cell b
5.9176
Å
Cell c
3.6817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeOs2
Be
3.00 · 33.3%
Os
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3991
eV/atom
Formation energy
0.2319
eV/atom
Corrected total energy
-76.4704
eV
Raw total energy
-76.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.9086
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2157_spg189

Decomposition

Be3Os2 Os

Computed at

2023-03-19 11:58:25.453098

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: agm005504370).

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 agm005504370
data_agm005504370
_cell_length_a     5.91758
_cell_length_b     5.91758
_cell_length_c     3.68166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       111.65067
_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 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.25147 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.25147 0.00000 1.00000
  Os3 Os 0.74853 0.74853 0.00000 1.00000
  Os4 Os 0.57569 0.00000 0.50000 1.00000
  Os5 Os 0.00000 0.57569 0.50000 1.00000
  Os6 Os 0.42431 0.42431 0.50000 1.00000
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