Navigation

HEAS Data Platform · Materials Science Database

KOsF6

Alexandria ALEX

Alex-ID: agm071422415 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
KOsF6
Alex-ID
agm071422415
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,243.51
ų
Cell a
10.7535
Å
Cell b
10.7535
Å
Cell c
10.7535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOsF6
K
4.00 · 12.5%
Os
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-2.4518
eV/atom
Corrected total energy
-161.8774
eV
Raw total energy
-161.8774
eV

Electronic Structure

Indirect band gap
1.5255
eV
Direct band gap
1.5261
eV
DOS at Fermi level
-0.0022
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

KOsF6

Computed at

2024-09-10 00:19:50.531886

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: agm071422415).

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 agm071422415
data_agm071422415
_cell_length_a     10.75349
_cell_length_b     10.75349
_cell_length_c     10.75349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1243.50581
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Os1 Os 0.62500 0.62500 0.62500 1.00000
  Os2 Os 0.87500 0.37500 0.12500 1.00000
  Os3 Os 0.37500 0.12500 0.87500 1.00000
  Os4 Os 0.12500 0.87500 0.37500 1.00000
  F1 F 0.50585 0.68802 0.50825 1.00000
  F2 F 0.99415 0.31198 0.00825 1.00000
  F3 F 0.49415 0.18802 0.99175 1.00000
  F4 F 0.00585 0.81198 0.49175 1.00000
  F5 F 0.50825 0.50585 0.68802 1.00000
  F6 F 0.00825 0.99415 0.31198 1.00000
  F7 F 0.99175 0.49415 0.18802 1.00000
  F8 F 0.49175 0.00585 0.81198 1.00000
  F9 F 0.68802 0.50825 0.50585 1.00000
  F10 F 0.31198 0.00825 0.99415 1.00000
  F11 F 0.18802 0.99175 0.49415 1.00000
  F12 F 0.81198 0.49175 0.00585 1.00000
  F13 F 0.93802 0.25585 0.24175 1.00000
  F14 F 0.56198 0.74415 0.74175 1.00000
  F15 F 0.43802 0.24415 0.75825 1.00000
  F16 F 0.06198 0.75585 0.25825 1.00000
  F17 F 0.75585 0.25825 0.06198 1.00000
  F18 F 0.24415 0.75825 0.43802 1.00000
  F19 F 0.74415 0.74175 0.56198 1.00000
  F20 F 0.25585 0.24175 0.93802 1.00000
  F21 F 0.75825 0.43802 0.24415 1.00000
  F22 F 0.25825 0.06198 0.75585 1.00000
  F23 F 0.24175 0.93802 0.25585 1.00000
  F24 F 0.74175 0.56198 0.74415 1.00000
Get direct link