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Be3Os

Alexandria ALEX

Alex-ID: agm002138495 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Be3Os
Alex-ID
agm002138495
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
76.40
ų
Cell a
3.8324
Å
Cell b
4.7978
Å
Cell c
4.7979
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Os
Be
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-46.5391
eV
Raw total energy
-46.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.9961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Be3Os

Computed at

2018-05-27 05:13:02

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: agm002138495).

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 agm002138495
data_agm002138495
_cell_length_a     3.83236
_cell_length_b     4.79781
_cell_length_c     4.79786
_cell_angle_alpha  119.99679
_cell_angle_beta   90.00011
_cell_angle_gamma  89.99986
_cell_volume       76.40140
_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 0.25000 0.16230 0.32462 1.00000
  Be2 Be 0.25000 0.67537 0.83770 1.00000
  Be3 Be 0.25000 0.16232 0.83769 1.00000
  Be4 Be 0.75000 0.83770 0.67538 1.00000
  Be5 Be 0.75000 0.32463 0.16230 1.00000
  Be6 Be 0.75000 0.83768 0.16231 1.00000
  Os1 Os 0.75000 0.33334 0.66665 1.00000
  Os2 Os 0.25000 0.66666 0.33335 1.00000
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