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KOsO4

Alexandria ALEX

Alex-ID: agm076184738 · Space group: P1 (#1)

Basic Information

Formula
KOsO4
Alex-ID
agm076184738
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.53
ų
Cell a
4.8291
Å
Cell b
6.5554
Å
Cell c
6.6010
Å
α angle
53.69
°
β angle
72.60
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOsO4
K
1.00 · 16.7%
Os
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.7040
eV/atom
Corrected total energy
-42.3889
eV
Raw total energy
-39.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.5931
Total magnetisation
1.0151
μB

Additional Information

Prototype ID

ABC4_18_spg82

Decomposition

KOsO4

Computed at

2025-03-13 06:59:22

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: agm076184738).

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 agm076184738
data_agm076184738
_cell_length_a     4.82909
_cell_length_b     6.55538
_cell_length_c     6.60097
_cell_angle_alpha  53.68811
_cell_angle_beta   72.59561
_cell_angle_gamma  72.40429
_cell_volume       158.53163
_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 0.24746 0.82173 0.66366 1.00000
  Os1 Os 0.73867 0.43716 0.26861 1.00000
  O1 O 0.70199 0.58477 0.94874 1.00000
  O2 O 0.10928 0.43609 0.25916 1.00000
  O3 O 0.69275 0.11129 0.45871 1.00000
  O4 O 0.50984 0.60896 0.40112 1.00000
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