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K2Zr(SbO3)2

Alexandria ALEX

Alex-ID: agm004577321 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr(SbO3)2
Alex-ID
agm004577321
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.74
ų
Cell a
5.9430
Å
Cell b
5.9455
Å
Cell c
7.3335
Å
α angle
93.90
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr(SbO3)2
K
2.00 · 18.2%
Zr
1.00 · 9.1%
Sb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-2.3822
eV/atom
Corrected total energy
-74.9504
eV
Raw total energy
-70.7366
eV

Electronic Structure

Indirect band gap
3.0323
eV
Direct band gap
3.3704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_301_spg147

Decomposition

KSbO2 ZrO2

Computed at

2022-06-24 16:47:26.810815

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: agm004577321).

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 agm004577321
data_agm004577321
_cell_length_a     5.94296
_cell_length_b     5.94547
_cell_length_c     7.33347
_cell_angle_alpha  93.90415
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98602
_cell_volume       223.74054
_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 0.82430 0.64861 0.33902 1.00000
  K2 K 0.17570 0.35139 0.66098 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.85019 0.70038 0.80184 1.00000
  Sb2 Sb 0.14981 0.29962 0.19816 1.00000
  O1 O 0.67975 0.35951 0.66178 1.00000
  O2 O 0.31974 0.14946 0.33469 1.00000
  O3 O 0.17028 0.85054 0.66531 1.00000
  O4 O 0.68026 0.85054 0.66531 1.00000
  O5 O 0.82972 0.14946 0.33469 1.00000
  O6 O 0.32025 0.64049 0.33822 1.00000
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