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K3SiSbCO7

Alexandria ALEX

Alex-ID: agm010979455 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3SiSbCO7
Alex-ID
agm010979455
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
414.61
ų
Cell a
7.2403
Å
Cell b
5.4853
Å
Cell c
10.4428
Å
α angle
88.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SiSbCO7
K
6.00 · 23.1%
Si
2.00 · 7.7%
Sb
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-2.2909
eV/atom
Corrected total energy
-173.1290
eV
Raw total energy
-163.2970
eV

Electronic Structure

Indirect band gap
3.5070
eV
Direct band gap
3.6113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_23_spg11

Decomposition

K2CO3 K2Si4O9 KSb3O5 K2Si2O5

Computed at

2024-10-15 20:43:53.076164

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: agm010979455).

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 agm010979455
data_agm010979455
_cell_length_a     7.24033
_cell_length_b     5.48533
_cell_length_c     10.44285
_cell_angle_alpha  88.53850
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.60865
_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 0.25000 0.23835 0.58953 1.00000
  K2 K 0.00292 0.74007 0.75254 1.00000
  K3 K 0.49708 0.74007 0.75254 1.00000
  K4 K 0.50292 0.25993 0.24746 1.00000
  K5 K 0.99708 0.25993 0.24746 1.00000
  K6 K 0.75000 0.76165 0.41047 1.00000
  Si1 Si 0.25000 0.27581 0.92360 1.00000
  Si2 Si 0.75000 0.72419 0.07640 1.00000
  Sb1 Sb 0.75000 0.23845 0.87273 1.00000
  Sb2 Sb 0.25000 0.76155 0.12727 1.00000
  C1 C 0.75000 0.26014 0.56409 1.00000
  C2 C 0.25000 0.73986 0.43591 1.00000
  O1 O 0.25000 0.75111 0.56078 1.00000
  O2 O 0.75000 0.05819 0.63360 1.00000
  O3 O 0.75000 0.47078 0.61770 1.00000
  O4 O 0.06445 0.21314 0.84016 1.00000
  O5 O 0.43555 0.21314 0.84016 1.00000
  O6 O 0.25000 0.57621 0.95134 1.00000
  O7 O 0.75000 0.88083 0.93595 1.00000
  O8 O 0.25000 0.11917 0.06405 1.00000
  O9 O 0.75000 0.42379 0.04866 1.00000
  O10 O 0.56445 0.78686 0.15984 1.00000
  O11 O 0.93555 0.78686 0.15984 1.00000
  O12 O 0.25000 0.52922 0.38230 1.00000
  O13 O 0.25000 0.94181 0.36640 1.00000
  O14 O 0.75000 0.24889 0.43922 1.00000
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