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Ti3H9Os2

Alexandria ALEX

Alex-ID: agm006190838 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti3H9Os2
Alex-ID
agm006190838
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
107.69
ų
Cell a
4.6052
Å
Cell b
4.6050
Å
Cell c
5.8633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3H9Os2
Os
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.2246
eV/atom
Corrected total energy
-78.4465
eV
Raw total energy
-78.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

TiH2 Os H2

Computed at

2024-02-06 13:51:51

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: agm006190838).

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 agm006190838
data_agm006190838
_cell_length_a     4.60522
_cell_length_b     4.60501
_cell_length_c     5.86334
_cell_angle_alpha  90.00047
_cell_angle_beta   89.99880
_cell_angle_gamma  119.99667
_cell_volume       107.68891
_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
  Os1 Os 0.33334 0.66667 0.77613 1.00000
  Os2 Os 0.66666 0.33333 0.22387 1.00000
  Ti1 Ti 0.33331 0.66666 0.30178 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.66669 0.33334 0.69822 1.00000
  H1 H 0.85293 0.70600 0.35899 1.00000
  H2 H 0.85291 0.14700 0.35908 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.14709 0.85300 0.64092 1.00000
  H5 H 0.70613 0.85304 0.64116 1.00000
  H6 H 0.29387 0.14696 0.35884 1.00000
  H7 H 0.14707 0.29400 0.64101 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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