Navigation

HEAS Data Platform · Materials Science Database

Li4CoOsO6

Alexandria ALEX

Alex-ID: agm022018083 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li4CoOsO6
Alex-ID
agm022018083
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
111.50
ų
Cell a
5.1626
Å
Cell b
5.1626
Å
Cell c
5.1354
Å
α angle
80.08
°
β angle
99.92
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CoOsO6
Li
4.00 · 33.3%
Co
1.00 · 8.3%
Os
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8916
eV/atom
Corrected total energy
-78.4575
eV
Raw total energy
-72.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.9748
Total magnetisation
5.0084
μB

Additional Information

Prototype ID

ABC4D6_0_spg5

Decomposition

Li4CoOsO6

Computed at

2024-12-05 10:11:36

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: agm022018083).

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 agm022018083
data_agm022018083
_cell_length_a     5.16259
_cell_length_b     5.16259
_cell_length_c     5.13545
_cell_angle_alpha  80.07894
_cell_angle_beta   99.92106
_cell_angle_gamma  60.16464
_cell_volume       111.49602
_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 0.32902 0.32902 0.50000 1.00000
  Li2 Li 0.66215 0.66215 0.50000 1.00000
  Li3 Li 0.01016 0.01016 0.50000 1.00000
  Li4 Li 0.16583 0.16583 0.00000 1.00000
  Co1 Co 0.50120 0.50120 0.00000 1.00000
  Os1 Os 0.83339 0.83339 0.00000 1.00000
  O1 O 0.44400 0.90734 0.76268 1.00000
  O2 O 0.74968 0.22592 0.76433 1.00000
  O3 O 0.06850 0.60251 0.77276 1.00000
  O4 O 0.60251 0.06850 0.22724 1.00000
  O5 O 0.90734 0.44400 0.23732 1.00000
  O6 O 0.22592 0.74968 0.23567 1.00000
Get direct link