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K2Os2O7

Alexandria ALEX

Alex-ID: agm005569766 · Space group: C2/m (#12)

Basic Information

Formula
K2Os2O7
Alex-ID
agm005569766
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.77
ų
Cell a
5.2901
Å
Cell b
6.7345
Å
Cell c
6.7345
Å
α angle
105.08
°
β angle
86.95
°
γ angle
86.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Os2O7
K
2.00 · 18.2%
Os
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-1.6211
eV/atom
Corrected total energy
-77.2030
eV
Raw total energy
-72.2869
eV

Electronic Structure

Indirect band gap
0.3729
eV
Direct band gap
0.4457
eV
DOS at Fermi level
0.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_494_spg12

Decomposition

KOsO4 KOsO3

Computed at

2023-06-04 22:04:11.646179

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: agm005569766).

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 agm005569766
data_agm005569766
_cell_length_a     5.29006
_cell_length_b     6.73451
_cell_length_c     6.73451
_cell_angle_alpha  105.08448
_cell_angle_beta   86.94623
_cell_angle_gamma  86.94624
_cell_volume       230.76627
_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 0.50000 0.70168 0.29832 1.00000
  K2 K 0.50000 0.29832 0.70168 1.00000
  Os1 Os 0.05678 0.21893 0.21893 1.00000
  Os2 Os 0.94322 0.78107 0.78107 1.00000
  O1 O 0.24348 0.36153 0.08161 1.00000
  O2 O 0.75652 0.91839 0.63847 1.00000
  O3 O 0.75652 0.63847 0.91839 1.00000
  O4 O 0.24348 0.08161 0.36153 1.00000
  O5 O 0.20164 0.63047 0.63047 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.79836 0.36953 0.36953 1.00000
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