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Be4Os

Alexandria ALEX

Alex-ID: agm005408146 · Space group: I4/m (#87)

Basic Information

Formula
Be4Os
Alex-ID
agm005408146
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
47.81
ų
Cell a
4.2255
Å
Cell b
4.2255
Å
Cell c
4.2255
Å
α angle
97.69
°
β angle
97.69
°
γ angle
137.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Os
Be
4.00 · 80.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-27.1072
eV
Raw total energy
-27.1072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6129
eV
DOS at Fermi level
0.2720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_290_spg87

Decomposition

Be17Os3 Be3Os

Computed at

2023-03-17 10:35:28.688483

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: agm005408146).

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 agm005408146
data_agm005408146
_cell_length_a     4.22550
_cell_length_b     4.22550
_cell_length_c     4.22550
_cell_angle_alpha  97.69037
_cell_angle_beta   97.69037
_cell_angle_gamma  137.08468
_cell_volume       47.81153
_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 0.20374 0.60923 0.81296 1.00000
  Be2 Be 0.60923 0.79626 0.40549 1.00000
  Be3 Be 0.79626 0.39077 0.18704 1.00000
  Be4 Be 0.39077 0.20374 0.59451 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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