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KSb(SeO4)2

Alexandria ALEX

Alex-ID: agm004877445 · Space group: C2/m (#12)

Basic Information

Formula
KSb(SeO4)2
Alex-ID
agm004877445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.53
ų
Cell a
5.3460
Å
Cell b
5.3460
Å
Cell c
8.4408
Å
α angle
87.54
°
β angle
87.54
°
γ angle
65.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb(SeO4)2
K
1.00 · 8.3%
Sb
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-1.4442
eV/atom
Corrected total energy
-69.2018
eV
Raw total energy
-63.5835
eV

Electronic Structure

Indirect band gap
2.0339
eV
Direct band gap
2.4933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_718_spg12

Decomposition

KSb5O13 K2Se2O7 KO12 SeO2

Computed at

2023-01-03 16:53:38.792298

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: agm004877445).

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 agm004877445
data_agm004877445
_cell_length_a     5.34604
_cell_length_b     5.34604
_cell_length_c     8.44078
_cell_angle_alpha  87.54426
_cell_angle_beta   87.54426
_cell_angle_gamma  65.67187
_cell_volume       219.53076
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63173 0.63173 0.21972 1.00000
  Se2 Se 0.36827 0.36827 0.78028 1.00000
  O1 O 0.71520 0.23947 0.79703 1.00000
  O2 O 0.75423 0.75423 0.06098 1.00000
  O3 O 0.70555 0.70555 0.39348 1.00000
  O4 O 0.29445 0.29445 0.60652 1.00000
  O5 O 0.24577 0.24577 0.93902 1.00000
  O6 O 0.23947 0.71520 0.79703 1.00000
  O7 O 0.76053 0.28480 0.20297 1.00000
  O8 O 0.28480 0.76053 0.20297 1.00000
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