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BeOs5

Alexandria ALEX

Alex-ID: agm005459905 · Space group: Cmmm (#65)

Basic Information

Formula
BeOs5
Alex-ID
agm005459905
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
83.01
ų
Cell a
6.0178
Å
Cell b
6.0178
Å
Cell c
3.8190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeOs5
Be
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3491
eV/atom
Formation energy
0.2655
eV/atom
Corrected total energy
-58.2819
eV
Raw total energy
-58.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.4808
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Be3Os2 Os

Computed at

2023-03-19 05:41:12.867278

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: agm005459905).

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 agm005459905
data_agm005459905
_cell_length_a     6.01782
_cell_length_b     6.01782
_cell_length_c     3.81900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11775
_cell_volume       83.00514
_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 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.33544 0.66456 0.50000 1.00000
  Os2 Os 0.17060 0.82940 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Os4 Os 0.82940 0.17060 0.00000 1.00000
  Os5 Os 0.66456 0.33544 0.50000 1.00000
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