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VSn2Os

Alexandria ALEX

Alex-ID: agm002902205 · Space group: I-42d (#122)

Basic Information

Formula
VSn2Os
Alex-ID
agm002902205
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.06
ų
Cell a
4.0797
Å
Cell b
4.0797
Å
Cell c
9.9824
Å
α angle
78.21
°
β angle
78.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSn2Os
Os
2.00 · 25.0%
Sn
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8422
eV/atom
Formation energy
0.7018
eV/atom
Corrected total energy
-51.0936
eV
Raw total energy
-51.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.2856
Total magnetisation
3.4401
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

V5Os3 Sn VOs5

Computed at

2020-06-30 19:51:31

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: agm002902205).

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 agm002902205
data_agm002902205
_cell_length_a     4.07968
_cell_length_b     4.07968
_cell_length_c     9.98240
_cell_angle_alpha  78.20893
_cell_angle_beta   78.20893
_cell_angle_gamma  90.00000
_cell_volume       159.05612
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.62434 0.12500 0.25000 1.00000
  Sn2 Sn 0.12566 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.37566 0.75000 1.00000
  Sn4 Sn 0.87500 0.87434 0.75000 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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