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K2SrO6

Alexandria ALEX

Alex-ID: agm005669255 · Space group: P6/mmm (#191)

Basic Information

Formula
K2SrO6
Alex-ID
agm005669255
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
150.84
ų
Cell a
5.4018
Å
Cell b
5.6782
Å
Cell c
5.6783
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrO6
K
2.00 · 22.2%
Sr
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-45.7504
eV
Raw total energy
-41.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1764
eV
DOS at Fermi level
2.7725
Total magnetisation
2.0596
μB

Additional Information

Prototype ID

AB2C6_2577_spg191

Decomposition

KSr2O6 K2O3 KO4

Computed at

2023-07-09 01:14:07.546618

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: agm005669255).

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 agm005669255
data_agm005669255
_cell_length_a     5.40184
_cell_length_b     5.67825
_cell_length_c     5.67831
_cell_angle_alpha  119.99669
_cell_angle_beta   90.00036
_cell_angle_gamma  90.00084
_cell_volume       150.84127
_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 0.33333 0.66666 1.00000
  K2 K 0.50000 0.66667 0.33332 1.00000
  Sr1 Sr 0.00000 0.00000 0.99999 1.00000
  O1 O 0.87278 0.00002 0.50725 1.00000
  O2 O 0.87278 0.50724 0.00001 1.00000
  O3 O 0.87279 0.49274 0.49273 1.00000
  O4 O 0.12722 0.49275 0.99998 1.00000
  O5 O 0.12722 0.99998 0.49275 1.00000
  O6 O 0.12721 0.50727 0.50726 1.00000
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