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Li2H6Os

Alexandria ALEX

Alex-ID: agm007304465 · Space group: Immm (#71)

Basic Information

Formula
Li2H6Os
Alex-ID
agm007304465
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
63.14
ų
Cell a
5.2432
Å
Cell b
5.2432
Å
Cell c
5.2432
Å
α angle
146.36
°
β angle
126.88
°
γ angle
64.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H6Os
Li
2.00 · 22.2%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-36.9315
eV
Raw total energy
-36.9315
eV

Electronic Structure

Indirect band gap
0.7194
eV
Direct band gap
0.7378
eV
DOS at Fermi level
-0.0578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_332_spg12

Decomposition

Li4H6Os Li2H8Os Os

Computed at

2024-03-15 21:32:09.189959

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: agm007304465).

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 agm007304465
data_agm007304465
_cell_length_a     5.24321
_cell_length_b     5.24321
_cell_length_c     5.24321
_cell_angle_alpha  146.35633
_cell_angle_beta   126.88399
_cell_angle_gamma  64.36123
_cell_volume       63.14165
_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
  Li1 Li 0.17277 0.67277 0.50000 1.00000
  Li2 Li 0.82723 0.32723 0.50000 1.00000
  H1 H 0.88288 0.14637 0.73651 1.00000
  H2 H 0.59014 0.85363 0.73651 1.00000
  H3 H 0.11712 0.85363 0.26349 1.00000
  H4 H 0.70334 0.50000 0.20334 1.00000
  H5 H 0.40986 0.14637 0.26349 1.00000
  H6 H 0.29666 0.50000 0.79666 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
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