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HEAS Data Platform · Materials Science Database

KCaSbO3

Alexandria ALEX

Alex-ID: agm005032017 · Space group: P2_1/m (#11)

Basic Information

Formula
KCaSbO3
Alex-ID
agm005032017
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.63
ų
Cell a
3.5234
Å
Cell b
6.5741
Å
Cell c
9.8532
Å
α angle
96.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaSbO3
K
2.00 · 16.7%
Ca
2.00 · 16.7%
Sb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-2.1929
eV/atom
Corrected total energy
-70.5169
eV
Raw total energy
-66.3032
eV

Electronic Structure

Indirect band gap
1.5090
eV
Direct band gap
1.5090
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.1383
μB

Additional Information

Prototype ID

ABCD3_716_spg11

Decomposition

KSbO2 CaO

Computed at

2022-07-09 13:04:35.719188

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: agm005032017).

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 agm005032017
data_agm005032017
_cell_length_a     3.52340
_cell_length_b     6.57414
_cell_length_c     9.85324
_cell_angle_alpha  96.79868
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.62926
_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 0.75000 0.95531 0.84869 1.00000
  K2 K 0.25000 0.04469 0.15131 1.00000
  Ca1 Ca 0.25000 0.54062 0.13623 1.00000
  Ca2 Ca 0.75000 0.45938 0.86377 1.00000
  Sb1 Sb 0.25000 0.27690 0.55326 1.00000
  Sb2 Sb 0.75000 0.72310 0.44674 1.00000
  O1 O 0.25000 0.54858 0.41056 1.00000
  O2 O 0.75000 0.76944 0.25648 1.00000
  O3 O 0.75000 0.32441 0.06749 1.00000
  O4 O 0.75000 0.45142 0.58944 1.00000
  O5 O 0.25000 0.67559 0.93251 1.00000
  O6 O 0.25000 0.23056 0.74352 1.00000
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