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BeOs3

Alexandria ALEX

Alex-ID: agm005490853 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
BeOs3
Alex-ID
agm005490853
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
109.42
ų
Cell a
4.7829
Å
Cell b
4.7829
Å
Cell c
4.7829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeOs3
Be
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6814
eV/atom
Formation energy
0.5560
eV/atom
Corrected total energy
-70.3833
eV
Raw total energy
-70.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4899
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Be3Os2 Os

Computed at

2023-03-18 09:00:12.397389

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: agm005490853).

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 agm005490853
data_agm005490853
_cell_length_a     4.78291
_cell_length_b     4.78291
_cell_length_c     4.78291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.41523
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.75000 0.50000 0.00000 1.00000
  Os2 Os 0.25000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.75000 0.50000 1.00000
  Os4 Os 0.00000 0.25000 0.50000 1.00000
  Os5 Os 0.50000 0.00000 0.25000 1.00000
  Os6 Os 0.50000 0.00000 0.75000 1.00000
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