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KSbO3

Alexandria ALEX

Alex-ID: agm005506080 · Space group: P-1 (#2)

Basic Information

Formula
KSbO3
Alex-ID
agm005506080
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.74
ų
Cell a
3.7088
Å
Cell b
6.7722
Å
Cell c
8.5492
Å
α angle
103.35
°
β angle
99.00
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbO3
K
2.00 · 20.0%
Sb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4809
eV/atom
Formation energy
-1.5760
eV/atom
Corrected total energy
-55.9580
eV
Raw total energy
-51.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
2.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7136_spg2

Decomposition

KSbO3

Computed at

2023-03-20 13:22:48.642808

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: agm005506080).

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 agm005506080
data_agm005506080
_cell_length_a     3.70879
_cell_length_b     6.77221
_cell_length_c     8.54921
_cell_angle_alpha  103.34946
_cell_angle_beta   98.99583
_cell_angle_gamma  94.82172
_cell_volume       204.73681
_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 0.15449 0.30341 0.82974 1.00000
  K2 K 0.84551 0.69659 0.17026 1.00000
  Sb1 Sb 0.63818 0.73827 0.68763 1.00000
  Sb2 Sb 0.36182 0.26173 0.31237 1.00000
  O1 O 0.30000 0.41543 0.15432 1.00000
  O2 O 0.83052 0.11263 0.28511 1.00000
  O3 O 0.18678 0.47660 0.52189 1.00000
  O4 O 0.70000 0.58457 0.84568 1.00000
  O5 O 0.16948 0.88737 0.71489 1.00000
  O6 O 0.81322 0.52340 0.47811 1.00000
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