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TiV(SiOs2)2

Alexandria ALEX

Alex-ID: agm033647533 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TiV(SiOs2)2
Alex-ID
agm033647533
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.31
ų
Cell a
7.3613
Å
Cell b
7.3613
Å
Cell c
7.3613
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV(SiOs2)2
Ti
1.00 · 12.5%
V
1.00 · 12.5%
Si
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-76.5544
eV
Raw total energy
-76.5544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2001
Total magnetisation
0.8431
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

VSiOs2 TiSiOs2

Computed at

2025-07-01 11:29:56

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: agm033647533).

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 agm033647533
data_agm033647533
_cell_length_a     7.36132
_cell_length_b     7.36132
_cell_length_c     7.36132
_cell_angle_alpha  33.51394
_cell_angle_beta   33.51394
_cell_angle_gamma  33.51394
_cell_volume       108.31233
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.24993 0.24993 0.24993 1.00000
  Si2 Si 0.75007 0.75007 0.75007 1.00000
  Os1 Os 0.62388 0.62388 0.62388 1.00000
  Os2 Os 0.12604 0.12604 0.12604 1.00000
  Os3 Os 0.87396 0.87396 0.87396 1.00000
  Os4 Os 0.37612 0.37612 0.37612 1.00000
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