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HEAS Data Platform · Materials Science Database

KOsIO4

Alexandria ALEX

Alex-ID: agm005047752 · Space group: C2/m (#12)

Basic Information

Formula
KOsIO4
Alex-ID
agm005047752
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.58
ų
Cell a
7.4410
Å
Cell b
7.4410
Å
Cell c
7.4659
Å
α angle
78.36
°
β angle
78.36
°
γ angle
67.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOsIO4
K
2.00 · 14.3%
Os
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.4812
eV/atom
Corrected total energy
-88.1661
eV
Raw total energy
-82.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.0568
Total magnetisation
1.2898
μB

Additional Information

Prototype ID

ABCD4_554_spg12

Decomposition

K(OsO4)2 KI3 KI

Computed at

2022-07-16 04:13:56.642357

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: agm005047752).

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 agm005047752
data_agm005047752
_cell_length_a     7.44100
_cell_length_b     7.44100
_cell_length_c     7.46586
_cell_angle_alpha  78.35691
_cell_angle_beta   78.35691
_cell_angle_gamma  67.14528
_cell_volume       369.57695
_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 0.24022 0.24022 0.86204 1.00000
  K2 K 0.75978 0.75978 0.13796 1.00000
  Os1 Os 0.62471 0.62471 0.74401 1.00000
  Os2 Os 0.37529 0.37529 0.25599 1.00000
  I1 I 0.01296 0.01296 0.26867 1.00000
  I2 I 0.98704 0.98704 0.73133 1.00000
  O1 O 0.32647 0.32647 0.49464 1.00000
  O2 O 0.67353 0.67353 0.50536 1.00000
  O3 O 0.15553 0.49762 0.16200 1.00000
  O4 O 0.52003 0.52003 0.19976 1.00000
  O5 O 0.50238 0.84447 0.83800 1.00000
  O6 O 0.49762 0.15553 0.16200 1.00000
  O7 O 0.47997 0.47997 0.80024 1.00000
  O8 O 0.84447 0.50238 0.83800 1.00000
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