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Be2HOs

Alexandria ALEX

Alex-ID: agm002834697 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Be2HOs
Alex-ID
agm002834697
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
64.43
ų
Cell a
4.5028
Å
Cell b
4.5028
Å
Cell c
4.4985
Å
α angle
59.97
°
β angle
59.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2HOs
Be
4.00 · 50.0%
Os
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4098
eV/atom
Formation energy
0.1605
eV/atom
Corrected total energy
-42.5596
eV
Raw total energy
-42.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Be3Os2 BeH6Os Be3Os

Computed at

2016-03-17 00:53:59

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: agm002834697).

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 agm002834697
data_agm002834697
_cell_length_a     4.50277
_cell_length_b     4.50277
_cell_length_c     4.49853
_cell_angle_alpha  59.96887
_cell_angle_beta   59.96887
_cell_angle_gamma  90.00000
_cell_volume       64.43256
_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 0.37425 0.12500 0.25000 1.00000
  Be2 Be 0.37575 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.62575 0.75000 1.00000
  Be4 Be 0.87500 0.62425 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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