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Li2OsO6

Alexandria ALEX

Alex-ID: agm005249533 · Space group: C2/c (#15)

Basic Information

Formula
Li2OsO6
Alex-ID
agm005249533
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.57
ų
Cell a
6.7871
Å
Cell b
6.7871
Å
Cell c
5.1891
Å
α angle
77.35
°
β angle
77.35
°
γ angle
87.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2OsO6
Li
4.00 · 22.2%
Os
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-1.4312
eV/atom
Corrected total energy
-115.3747
eV
Raw total energy
-106.9472
eV

Electronic Structure

Indirect band gap
0.8355
eV
Direct band gap
0.8355
eV
DOS at Fermi level
-0.0852
Total magnetisation
4.0142
μB

Additional Information

Prototype ID

AB2C6_400_spg15

Decomposition

Li5OsO6 OsO4 LiO8

Computed at

2023-05-07 14:13:47.518153

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: agm005249533).

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 agm005249533
data_agm005249533
_cell_length_a     6.78709
_cell_length_b     6.78709
_cell_length_c     5.18906
_cell_angle_alpha  77.35055
_cell_angle_beta   77.35055
_cell_angle_gamma  87.50334
_cell_volume       227.56672
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.53809 0.46191 0.25000 1.00000
  Li4 Li 0.46191 0.53809 0.75000 1.00000
  Os1 Os 0.20574 0.79426 0.25000 1.00000
  Os2 Os 0.79426 0.20574 0.75000 1.00000
  O1 O 0.63791 0.15567 0.09167 1.00000
  O2 O 0.84433 0.36209 0.40833 1.00000
  O3 O 0.36209 0.84433 0.90833 1.00000
  O4 O 0.15567 0.63791 0.59167 1.00000
  O5 O 0.78172 0.96211 0.69568 1.00000
  O6 O 0.03789 0.21828 0.80432 1.00000
  O7 O 0.21828 0.03789 0.30432 1.00000
  O8 O 0.96211 0.78172 0.19568 1.00000
  O9 O 0.53053 0.27408 0.61358 1.00000
  O10 O 0.72592 0.46947 0.88642 1.00000
  O11 O 0.46947 0.72592 0.38642 1.00000
  O12 O 0.27408 0.53053 0.11358 1.00000
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