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BeV3Os4

Alexandria ALEX

Alex-ID: agm005999767 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BeV3Os4
Alex-ID
agm005999767
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
105.35
ų
Cell a
2.9886
Å
Cell b
2.9886
Å
Cell c
11.7951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeV3Os4
Be
1.00 · 12.5%
Os
4.00 · 50.0%
V
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-78.3785
eV
Raw total energy
-78.3785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

BeV3Os4

Computed at

2023-09-14 19:53:40.240000

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: agm005999767).

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 agm005999767
data_agm005999767
_cell_length_a     2.98861
_cell_length_b     2.98861
_cell_length_c     11.79508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.35099
_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 0.00000 0.00000 0.88348 1.00000
  Os2 Os 0.00000 0.00000 0.11652 1.00000
  Os3 Os 0.00000 0.00000 0.37168 1.00000
  Os4 Os 0.00000 0.00000 0.62832 1.00000
  V1 V 0.50000 0.50000 0.23563 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.76437 1.00000
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