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KOsO3

Alexandria ALEX

Alex-ID: agm002302829 · Space group: R-3 (#148)

Basic Information

Formula
KOsO3
Alex-ID
agm002302829
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.40
ų
Cell a
5.5007
Å
Cell b
5.5005
Å
Cell c
6.6937
Å
α angle
65.74
°
β angle
65.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOsO3
K
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-1.6487
eV/atom
Corrected total energy
-70.9004
eV
Raw total energy
-66.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.7662
Total magnetisation
0.9589
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

KOsO3

Computed at

2019-01-09 07:10:24

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: agm002302829).

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 agm002302829
data_agm002302829
_cell_length_a     5.50067
_cell_length_b     5.50053
_cell_length_c     6.69370
_cell_angle_alpha  65.74147
_cell_angle_beta   65.74023
_cell_angle_gamma  59.99759
_cell_volume       154.39609
_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
  K1 K 0.86310 0.86310 0.41070 1.00000
  K2 K 0.13690 0.13690 0.58930 1.00000
  Os1 Os 0.66534 0.66533 0.00397 1.00000
  Os2 Os 0.33466 0.33467 0.99603 1.00000
  O1 O 0.34143 0.53602 0.17903 1.00000
  O2 O 0.94353 0.34140 0.17900 1.00000
  O3 O 0.53604 0.94354 0.17901 1.00000
  O4 O 0.46396 0.05646 0.82099 1.00000
  O5 O 0.05647 0.65860 0.82100 1.00000
  O6 O 0.65857 0.46398 0.82097 1.00000
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