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SrTi(SiOs)2

Alexandria ALEX

Alex-ID: agm054671978 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
SrTi(SiOs)2
Alex-ID
agm054671978
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
113.08
ų
Cell a
4.2500
Å
Cell b
4.2500
Å
Cell c
7.2287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTi(SiOs)2
Sr
1.00 · 16.7%
Ti
1.00 · 16.7%
Si
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5459
eV/atom
Corrected total energy
-46.1656
eV
Raw total energy
-46.1656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3559
eV
DOS at Fermi level
1.4308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Sr2Si TiSiOs Sr(SiOs)2 TiOs

Computed at

2024-12-06 05:59:51

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: agm054671978).

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 agm054671978
data_agm054671978
_cell_length_a     4.24998
_cell_length_b     4.24998
_cell_length_c     7.22875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.07514
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.29426 1.00000
  Si2 Si 0.33333 0.66667 0.70574 1.00000
  Os1 Os 0.66667 0.33333 0.63142 1.00000
  Os2 Os 0.33333 0.66667 0.36858 1.00000
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