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Ti6Os5

Alexandria ALEX

Alex-ID: agm007828377 · Space group: Immm (#71)

Basic Information

Formula
Ti6Os5
Alex-ID
agm007828377
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.50
ų
Cell a
7.5220
Å
Cell b
7.5220
Å
Cell c
7.5220
Å
α angle
146.30
°
β angle
132.15
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Os5
Ti
6.00 · 54.5%
Os
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.5448
eV/atom
Corrected total energy
-109.5108
eV
Raw total energy
-109.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.4135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_26_spg12

Decomposition

Ti3Os2 TiOs

Computed at

2024-05-05 22:05:12.481817

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: agm007828377).

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 agm007828377
data_agm007828377
_cell_length_a     7.52199
_cell_length_b     7.52199
_cell_length_c     7.52199
_cell_angle_alpha  146.29835
_cell_angle_beta   132.14765
_cell_angle_gamma  59.80254
_cell_volume       173.49805
_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 0.76022 0.00000 0.76022 1.00000
  Ti2 Ti 0.23978 0.00000 0.23978 1.00000
  Ti3 Ti 0.40686 0.66307 0.74380 1.00000
  Ti4 Ti 0.91927 0.66307 0.25620 1.00000
  Ti5 Ti 0.59314 0.33693 0.25620 1.00000
  Ti6 Ti 0.08073 0.33693 0.74380 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.33495 0.83495 0.50000 1.00000
  Os3 Os 0.66505 0.16505 0.50000 1.00000
  Os4 Os 0.16962 0.16962 0.00000 1.00000
  Os5 Os 0.83038 0.83038 0.00000 1.00000
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