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Ti6H2Os

Alexandria ALEX

Alex-ID: agm078201671 · Space group: C2/m (#12)

Basic Information

Formula
Ti6H2Os
Alex-ID
agm078201671
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.50
ų
Cell a
5.2838
Å
Cell b
5.2838
Å
Cell c
7.6400
Å
α angle
93.11
°
β angle
86.89
°
γ angle
146.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6H2Os
Ti
6.00 · 66.7%
H
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-68.0739
eV
Raw total energy
-68.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
8.8241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_727_spg71

Decomposition

Ti4Os TiH2 Ti

Computed at

2025-05-26 20:26:38

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: agm078201671).

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 agm078201671
data_agm078201671
_cell_length_a     5.28380
_cell_length_b     5.28380
_cell_length_c     7.63996
_cell_angle_alpha  93.11027
_cell_angle_beta   86.88973
_cell_angle_gamma  146.18914
_cell_volume       118.49875
_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 0.92027 0.07973 0.23288 1.00000
  Ti2 Ti 0.07973 0.92027 0.76712 1.00000
  Ti3 Ti 0.63349 0.36651 0.07545 1.00000
  Ti4 Ti 0.36651 0.63349 0.92455 1.00000
  Ti5 Ti 0.18975 0.81025 0.37732 1.00000
  Ti6 Ti 0.81025 0.18975 0.62268 1.00000
  H1 H 0.70313 0.29687 0.83929 1.00000
  H2 H 0.29687 0.70313 0.16071 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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