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HEAS Data Platform · Materials Science Database

K4Os2O9

Alexandria ALEX

Alex-ID: agm044337190 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
K4Os2O9
Alex-ID
agm044337190
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
538.59
ų
Cell a
6.1287
Å
Cell b
6.1287
Å
Cell c
16.5571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Os2O9
K
8.00 · 26.7%
Os
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.8056
eV/atom
Corrected total energy
-197.1510
eV
Raw total energy
-184.5098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5259
Total magnetisation
4.1279
μB

Additional Information

Prototype ID

A2B4C9_2_spg2

Decomposition

K2OsO4 K2OsO5

Computed at

2024-09-23 09:28:27.635515

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: agm044337190).

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 agm044337190
data_agm044337190
_cell_length_a     6.12875
_cell_length_b     6.12875
_cell_length_c     16.55708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       538.58994
_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 0.00000 0.00000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  K3 K 0.33333 0.66667 0.36379 1.00000
  K4 K 0.66667 0.33333 0.63621 1.00000
  K5 K 0.66667 0.33333 0.86379 1.00000
  K6 K 0.33333 0.66667 0.13621 1.00000
  K7 K 0.00000 0.00000 0.50000 1.00000
  K8 K 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66667 0.33333 0.33853 1.00000
  Os2 Os 0.33333 0.66667 0.66147 1.00000
  Os3 Os 0.33333 0.66667 0.83853 1.00000
  Os4 Os 0.66667 0.33333 0.16147 1.00000
  O1 O 0.53243 0.46757 0.25000 1.00000
  O2 O 0.53243 0.06486 0.25000 1.00000
  O3 O 0.93514 0.46757 0.25000 1.00000
  O4 O 0.46757 0.53243 0.75000 1.00000
  O5 O 0.46757 0.93514 0.75000 1.00000
  O6 O 0.06486 0.53243 0.75000 1.00000
  O7 O 0.36558 0.18279 0.38913 1.00000
  O8 O 0.81721 0.18279 0.38913 1.00000
  O9 O 0.81721 0.63442 0.38913 1.00000
  O10 O 0.63442 0.81721 0.61087 1.00000
  O11 O 0.18279 0.81721 0.61087 1.00000
  O12 O 0.18279 0.36558 0.61087 1.00000
  O13 O 0.63442 0.81721 0.88913 1.00000
  O14 O 0.18279 0.81721 0.88913 1.00000
  O15 O 0.18279 0.36558 0.88913 1.00000
  O16 O 0.36558 0.18279 0.11087 1.00000
  O17 O 0.81721 0.18279 0.11087 1.00000
  O18 O 0.81721 0.63442 0.11087 1.00000
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