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TiOs

Alexandria ALEX

Alex-ID: agm004453064 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
TiOs
Alex-ID
agm004453064
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
527.42
ų
Cell a
9.7882
Å
Cell b
8.0284
Å
Cell c
6.7115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiOs
Ti
16.00 · 50.0%
Os
16.00 · 50.0%

Energy & Stability

Energy above hull
0.7739
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-303.9526
eV
Raw total energy
-303.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
18.6896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

TiOs

Computed at

2022-05-30 13:44:22.716765

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: agm004453064).

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 agm004453064
data_agm004453064
_cell_length_a     9.78821
_cell_length_b     8.02843
_cell_length_c     6.71150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.41649
_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 0.18464 0.00000 1.00000
  Ti2 Ti 0.00000 0.81536 0.00000 1.00000
  Ti3 Ti 0.25000 0.56536 0.25000 1.00000
  Ti4 Ti 0.25000 0.93464 0.25000 1.00000
  Ti5 Ti 0.00000 0.68464 0.50000 1.00000
  Ti6 Ti 0.00000 0.31536 0.50000 1.00000
  Ti7 Ti 0.25000 0.06536 0.75000 1.00000
  Ti8 Ti 0.25000 0.43464 0.75000 1.00000
  Ti9 Ti 0.50000 0.18464 0.50000 1.00000
  Ti10 Ti 0.50000 0.81536 0.50000 1.00000
  Ti11 Ti 0.75000 0.56536 0.75000 1.00000
  Ti12 Ti 0.75000 0.93464 0.75000 1.00000
  Ti13 Ti 0.50000 0.68464 0.00000 1.00000
  Ti14 Ti 0.50000 0.31536 0.00000 1.00000
  Ti15 Ti 0.75000 0.06536 0.25000 1.00000
  Ti16 Ti 0.75000 0.43464 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.31174 1.00000
  Os2 Os 0.00000 0.00000 0.68826 1.00000
  Os3 Os 0.25000 0.75000 0.93826 1.00000
  Os4 Os 0.25000 0.75000 0.56174 1.00000
  Os5 Os 0.00000 0.50000 0.81174 1.00000
  Os6 Os 0.00000 0.50000 0.18826 1.00000
  Os7 Os 0.25000 0.25000 0.43826 1.00000
  Os8 Os 0.25000 0.25000 0.06174 1.00000
  Os9 Os 0.50000 0.00000 0.81174 1.00000
  Os10 Os 0.50000 0.00000 0.18826 1.00000
  Os11 Os 0.75000 0.75000 0.43826 1.00000
  Os12 Os 0.75000 0.75000 0.06174 1.00000
  Os13 Os 0.50000 0.50000 0.31174 1.00000
  Os14 Os 0.50000 0.50000 0.68826 1.00000
  Os15 Os 0.75000 0.25000 0.93826 1.00000
  Os16 Os 0.75000 0.25000 0.56174 1.00000
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