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K4Sb2O5

Alexandria ALEX

Alex-ID: agm005508459 · Space group: Amm2 (#38)

Basic Information

Formula
K4Sb2O5
Alex-ID
agm005508459
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
239.53
ų
Cell a
9.5982
Å
Cell b
9.5982
Å
Cell c
6.4628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sb2O5
K
4.00 · 36.4%
Sb
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-1.7774
eV/atom
Corrected total energy
-56.9964
eV
Raw total energy
-53.4850
eV

Electronic Structure

Indirect band gap
1.2144
eV
Direct band gap
1.4153
eV
DOS at Fermi level
-0.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_120_spg38

Decomposition

K4Sb2O5

Computed at

2023-03-15 10:37:40.289147

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: agm005508459).

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 agm005508459
data_agm005508459
_cell_length_a     9.59821
_cell_length_b     9.59821
_cell_length_c     6.46277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.27759
_cell_volume       239.52747
_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 0.90305 0.09695 0.50000 1.00000
  K2 K 0.09840 0.90160 0.00000 1.00000
  K3 K 0.23657 0.76343 0.50000 1.00000
  K4 K 0.76220 0.23780 0.00000 1.00000
  Sb1 Sb 0.58705 0.41295 0.50000 1.00000
  Sb2 Sb 0.41484 0.58516 0.00000 1.00000
  O1 O 0.65421 0.34579 0.27097 1.00000
  O2 O 0.34736 0.65264 0.22804 1.00000
  O3 O 0.65421 0.34579 0.72903 1.00000
  O4 O 0.34736 0.65264 0.77196 1.00000
  O5 O 0.04896 0.95104 0.50000 1.00000
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