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TiSnOs2

Alexandria ALEX

Alex-ID: agm002028186 · Space group: Amm2 (#38)

Basic Information

Formula
TiSnOs2
Alex-ID
agm002028186
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
274.86
ų
Cell a
4.0215
Å
Cell b
4.0722
Å
Cell c
16.7840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSnOs2
Os
8.00 · 50.0%
Sn
4.00 · 25.0%
Ti
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-138.9564
eV
Raw total energy
-138.9564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.7011
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_3093_spg38

Decomposition

Os Sn TiOs

Computed at

2021-11-18 01:30:22

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: agm002028186).

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 agm002028186
data_agm002028186
_cell_length_a     4.02147
_cell_length_b     4.07218
_cell_length_c     16.78399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.85673
_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 0.50000 0.00000 0.08158 1.00000
  Os2 Os 0.50000 0.50000 0.58158 1.00000
  Os3 Os 0.00000 0.00000 0.57952 1.00000
  Os4 Os 0.00000 0.50000 0.07952 1.00000
  Os5 Os 0.00000 0.00000 0.79556 1.00000
  Os6 Os 0.00000 0.50000 0.29556 1.00000
  Os7 Os 0.00000 0.00000 0.19075 1.00000
  Os8 Os 0.00000 0.50000 0.69075 1.00000
  Sn1 Sn 0.00000 0.00000 0.95948 1.00000
  Sn2 Sn 0.00000 0.50000 0.45948 1.00000
  Sn3 Sn 0.50000 0.00000 0.31665 1.00000
  Sn4 Sn 0.50000 0.50000 0.81665 1.00000
  Ti1 Ti 0.50000 0.00000 0.48658 1.00000
  Ti2 Ti 0.50000 0.50000 0.98658 1.00000
  Ti3 Ti 0.50000 0.00000 0.68746 1.00000
  Ti4 Ti 0.50000 0.50000 0.18746 1.00000
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