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Ti3Nb2Os3

Alexandria ALEX

Alex-ID: agm009356465 · Space group: Immm (#71)

Basic Information

Formula
Ti3Nb2Os3
Alex-ID
agm009356465
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.41
ų
Cell a
9.4362
Å
Cell b
9.4362
Å
Cell c
9.4362
Å
α angle
160.84
°
β angle
152.93
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2Os3
Ti
3.00 · 37.5%
Nb
2.00 · 25.0%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.5286
eV/atom
Corrected total energy
-81.7422
eV
Raw total energy
-81.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.0762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Nb15Os Ti3Os2 TiOs

Computed at

2025-01-16 18:46:55

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: agm009356465).

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 agm009356465
data_agm009356465
_cell_length_a     9.43619
_cell_length_b     9.43619
_cell_length_c     9.43619
_cell_angle_alpha  160.84089
_cell_angle_beta   152.92513
_cell_angle_gamma  33.38173
_cell_volume       125.40616
_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 0.11886 0.61886 0.50000 1.00000
  Ti2 Ti 0.88114 0.38114 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.74645 0.74645 0.00000 1.00000
  Nb2 Nb 0.25355 0.25355 0.00000 1.00000
  Os1 Os 0.62132 0.12132 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.37868 0.87868 0.50000 1.00000
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