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Ti6Al2Os

Alexandria ALEX

Alex-ID: agm003487393 · Space group: Immm (#71)

Basic Information

Formula
Ti6Al2Os
Alex-ID
agm003487393
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.97
ų
Cell a
4.3205
Å
Cell b
6.1894
Å
Cell c
7.4890
Å
α angle
114.41
°
β angle
106.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Al2Os
Ti
6.00 · 66.7%
Al
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5168
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-64.9421
eV
Raw total energy
-64.9421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.3728
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

TiAl Ti3Os2 Ti3Al

Computed at

2022-02-23 09:59:26.326310

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: agm003487393).

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 agm003487393
data_agm003487393
_cell_length_a     4.32054
_cell_length_b     6.18941
_cell_length_c     7.48905
_cell_angle_alpha  114.40796
_cell_angle_beta   106.76935
_cell_angle_gamma  90.00000
_cell_volume       172.97441
_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 0.16083 0.40233 0.32147 1.00000
  Ti2 Ti 0.83917 0.08086 0.67853 1.00000
  Ti3 Ti 0.83917 0.59767 0.67853 1.00000
  Ti4 Ti 0.50000 0.23686 0.00000 1.00000
  Ti5 Ti 0.16083 0.91914 0.32147 1.00000
  Ti6 Ti 0.50000 0.76314 1.00000 1.00000
  Al1 Al 0.66752 0.66737 0.33474 1.00000
  Al2 Al 0.33248 0.33263 0.66526 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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