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Be3Os4

Alexandria ALEX

Alex-ID: agm003258698 · Space group: I4/mmm (#139)

Basic Information

Formula
Be3Os4
Alex-ID
agm003258698
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.09
ų
Cell a
10.4588
Å
Cell b
10.4588
Å
Cell c
10.4588
Å
α angle
164.56
°
β angle
164.56
°
γ angle
21.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Os4
Be
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-57.3900
eV
Raw total energy
-57.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.9330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Be3Os2 Os

Computed at

2021-12-06 15:59:23

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: agm003258698).

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 agm003258698
data_agm003258698
_cell_length_a     10.45879
_cell_length_b     10.45879
_cell_length_c     10.45879
_cell_angle_alpha  164.55838
_cell_angle_beta   164.55838
_cell_angle_gamma  21.90492
_cell_volume       81.09060
_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 0.72471 0.72471 1.00000 1.00000
  Be3 Be 0.27529 0.27529 0.00000 1.00000
  Os1 Os 0.84585 0.84585 0.00000 1.00000
  Os2 Os 0.15415 0.15415 1.00000 1.00000
  Os3 Os 0.56903 0.56903 0.00000 1.00000
  Os4 Os 0.43097 0.43097 1.00000 1.00000
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