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HEAS Data Platform · Materials Science Database

Ti6SnOs

Alexandria ALEX

Alex-ID: agm005804877 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ti6SnOs
Alex-ID
agm005804877
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
135.07
ų
Cell a
4.4459
Å
Cell b
5.6458
Å
Cell c
5.6458
Å
α angle
107.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6SnOs
Ti
6.00 · 75.0%
Sn
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-64.5968
eV
Raw total energy
-64.5968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.5573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_43_spg65

Decomposition

Ti5Os2 Ti4Os Ti3Sn

Computed at

2023-07-25 06:13:16.740561

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: agm005804877).

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 agm005804877
data_agm005804877
_cell_length_a     4.44594
_cell_length_b     5.64583
_cell_length_c     5.64583
_cell_angle_alpha  107.61602
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.07038
_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 0.11281 0.34311 1.00000
  Ti2 Ti 0.00000 0.65689 0.88719 1.00000
  Ti3 Ti 0.00000 0.63785 0.36215 1.00000
  Ti4 Ti 0.50000 0.34955 0.11071 1.00000
  Ti5 Ti 0.50000 0.88929 0.65045 1.00000
  Ti6 Ti 0.50000 0.84918 0.15082 1.00000
  Sn1 Sn 0.50000 0.38179 0.61821 1.00000
  Os1 Os 0.00000 0.12233 0.87767 1.00000
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