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Ti6NbOs5

Alexandria ALEX

Alex-ID: agm006131817 · Space group: Immm (#71)

Basic Information

Formula
Ti6NbOs5
Alex-ID
agm006131817
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.52
ų
Cell a
4.4059
Å
Cell b
6.2225
Å
Cell c
7.6356
Å
α angle
114.05
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbOs5
Nb
1.00 · 8.3%
Os
5.00 · 41.7%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.5738
eV/atom
Corrected total energy
-120.4732
eV
Raw total energy
-120.4732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nb15Os Ti3Os2 TiOs

Computed at

2023-09-18 23:11:05.971774

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: agm006131817).

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 agm006131817
data_agm006131817
_cell_length_a     4.40594
_cell_length_b     6.22249
_cell_length_c     7.63565
_cell_angle_alpha  114.04572
_cell_angle_beta   106.65179
_cell_angle_gamma  89.99924
_cell_volume       181.51703
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66721 0.16694 0.33387 1.00000
  Os2 Os 0.33319 0.33317 0.66633 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66681 0.66683 0.33367 1.00000
  Os5 Os 0.33279 0.83306 0.66613 1.00000
  Ti1 Ti 0.83113 0.57923 0.66244 1.00000
  Ti2 Ti 0.83113 0.08322 0.66244 1.00000
  Ti3 Ti 0.50000 0.74551 0.00000 1.00000
  Ti4 Ti 0.50000 0.25449 1.00000 1.00000
  Ti5 Ti 0.16887 0.91678 0.33756 1.00000
  Ti6 Ti 0.16887 0.42077 0.33756 1.00000
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