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BaVOs2

Alexandria ALEX

Alex-ID: agm002900935 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaVOs2
Alex-ID
agm002900935
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
208.87
ų
Cell a
5.0901
Å
Cell b
5.0901
Å
Cell c
8.8286
Å
α angle
73.25
°
β angle
73.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVOs2
Os
4.00 · 50.0%
Ba
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9772
eV/atom
Formation energy
0.8291
eV/atom
Corrected total energy
-60.3686
eV
Raw total energy
-60.3686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4498
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

V5Os3 VOs5 Ba

Computed at

2020-06-28 02:48:44

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: agm002900935).

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 agm002900935
data_agm002900935
_cell_length_a     5.09013
_cell_length_b     5.09013
_cell_length_c     8.82856
_cell_angle_alpha  73.24522
_cell_angle_beta   73.24522
_cell_angle_gamma  90.00000
_cell_volume       208.87021
_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
  Os1 Os 0.37495 0.12500 0.25000 1.00000
  Os2 Os 0.37505 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.62505 0.75000 1.00000
  Os4 Os 0.87500 0.62495 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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