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K3SrTiNb3O12

Alexandria ALEX

Alex-ID: agm010472269 · Space group: Cm (#8)

Basic Information

Formula
K3SrTiNb3O12
Alex-ID
agm010472269
Elements
5
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
267.83
ų
Cell a
7.0289
Å
Cell b
7.0289
Å
Cell c
7.0136
Å
α angle
70.43
°
β angle
109.57
°
γ angle
71.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SrTiNb3O12
K
3.00 · 15.0%
Sr
1.00 · 5.0%
Ti
1.00 · 5.0%
Nb
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-3.0272
eV/atom
Corrected total energy
-163.1428
eV
Raw total energy
-154.7153
eV

Electronic Structure

Indirect band gap
2.1051
eV
Direct band gap
2.1085
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E12_27_spg1

Decomposition

KNbO3 SrTiO3

Computed at

2025-03-29 17:38:50

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: agm010472269).

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 agm010472269
data_agm010472269
_cell_length_a     7.02892
_cell_length_b     7.02892
_cell_length_c     7.01363
_cell_angle_alpha  70.43280
_cell_angle_beta   109.56720
_cell_angle_gamma  71.05315
_cell_volume       267.82711
_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 0.49277 0.00751 0.49418 1.00000
  K2 K 0.99249 0.50723 0.49418 1.00000
  K3 K 0.99186 0.00814 0.99248 1.00000
  Sr1 Sr 0.48164 0.51836 0.98708 1.00000
  Ti1 Ti 0.47001 0.52999 0.47231 1.00000
  Nb1 Nb 0.98189 0.51363 0.98675 1.00000
  Nb2 Nb 0.48637 0.01811 0.98675 1.00000
  Nb3 Nb 0.98383 0.01617 0.48809 1.00000
  O1 O 0.75847 0.24153 0.49770 1.00000
  O2 O 0.75375 0.73699 0.00707 1.00000
  O3 O 0.01846 0.73697 0.76215 1.00000
  O4 O 0.50509 0.73621 0.25407 1.00000
  O5 O 0.26303 0.98154 0.76215 1.00000
  O6 O 0.26379 0.49491 0.25407 1.00000
  O7 O 0.75776 0.49246 0.76336 1.00000
  O8 O 0.75753 0.99331 0.25527 1.00000
  O9 O 0.26748 0.73252 0.51623 1.00000
  O10 O 0.26301 0.24625 0.00707 1.00000
  O11 O 0.00669 0.24247 0.25527 1.00000
  O12 O 0.50754 0.24224 0.76336 1.00000
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