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LiOs(RuO3)2

Alexandria ALEX

Alex-ID: agm004948060 · Space group: P1 (#1)

Basic Information

Formula
LiOs(RuO3)2
Alex-ID
agm004948060
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.67
ų
Cell a
4.9734
Å
Cell b
4.9517
Å
Cell c
5.4252
Å
α angle
65.27
°
β angle
64.92
°
γ angle
64.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiOs(RuO3)2
Li
1.00 · 10.0%
Os
1.00 · 10.0%
Ru
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-1.4532
eV/atom
Corrected total energy
-75.9765
eV
Raw total energy
-71.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
5.4910
Total magnetisation
0.7364
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

OsRu3O8 Li5OsO6 Os RuO2

Computed at

2022-07-26 20:50:05.093320

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: agm004948060).

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 agm004948060
data_agm004948060
_cell_length_a     4.97339
_cell_length_b     4.95168
_cell_length_c     5.42515
_cell_angle_alpha  65.27275
_cell_angle_beta   64.91666
_cell_angle_gamma  64.64169
_cell_volume       104.67001
_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 0.80557 0.81547 0.57608 1.00000
  Os1 Os 0.31441 0.31347 0.01296 1.00000
  Ru1 Ru 0.51835 0.50758 0.46965 1.00000
  Ru2 Ru 0.02258 0.01978 0.98040 1.00000
  O1 O 0.59640 0.24606 0.22414 1.00000
  O2 O 0.25110 0.90508 0.26727 1.00000
  O3 O 0.92549 0.59786 0.21926 1.00000
  O4 O 0.40432 0.72143 0.77446 1.00000
  O5 O 0.72792 0.10419 0.76546 1.00000
  O6 O 0.09547 0.43068 0.72552 1.00000
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