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TiH11Os5

Alexandria ALEX

Alex-ID: agm006548892 · Space group: C2/m (#12)

Basic Information

Formula
TiH11Os5
Alex-ID
agm006548892
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.07
ų
Cell a
4.6284
Å
Cell b
4.6284
Å
Cell c
6.6774
Å
α angle
80.67
°
β angle
80.67
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH11Os5
Ti
1.00 · 5.9%
H
11.00 · 64.7%
Os
5.00 · 29.4%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
0.3164
eV/atom
Corrected total energy
-94.3018
eV
Raw total energy
-94.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_55_spg12

Decomposition

TiH2 Os H2

Computed at

2024-02-26 10:34:32

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: agm006548892).

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 agm006548892
data_agm006548892
_cell_length_a     4.62839
_cell_length_b     4.62839
_cell_length_c     6.67738
_cell_angle_alpha  80.67312
_cell_angle_beta   80.67312
_cell_angle_gamma  108.78460
_cell_volume       130.07186
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.38998 0.38998 0.79876 1.00000
  H2 H 0.61002 0.61002 0.20124 1.00000
  H3 H 0.01191 0.22687 0.20870 1.00000
  H4 H 0.98809 0.77313 0.79130 1.00000
  H5 H 0.77313 0.98809 0.79130 1.00000
  H6 H 0.22687 0.01191 0.20870 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.15250 0.48508 0.39875 1.00000
  H9 H 0.84750 0.51492 0.60125 1.00000
  H10 H 0.51492 0.84750 0.60125 1.00000
  H11 H 0.48508 0.15250 0.39875 1.00000
  Os1 Os 0.00789 0.60107 0.17664 1.00000
  Os2 Os 0.99211 0.39893 0.82336 1.00000
  Os3 Os 0.39893 0.99211 0.82336 1.00000
  Os4 Os 0.60107 0.00789 0.17664 1.00000
  Os5 Os 0.50000 0.50000 0.50000 1.00000
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