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KSr3Ti4O12

Alexandria ALEX

Alex-ID: agm011302172 · Space group: I4/mmm (#139)

Basic Information

Formula
KSr3Ti4O12
Alex-ID
agm011302172
Elements
4
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.25
ų
Cell a
8.8260
Å
Cell b
8.8260
Å
Cell c
8.8260
Å
α angle
143.11
°
β angle
143.11
°
γ angle
53.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr3Ti4O12
K
1.00 · 5.0%
Sr
3.00 · 15.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-3.3381
eV/atom
Corrected total energy
-164.0102
eV
Raw total energy
-155.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5646
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C4D12_28_spg139

Decomposition

K2Ti6O13 KO4 K2Ti2O5 SrTiO3

Computed at

2024-04-22 23:31:24.364803

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: agm011302172).

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 agm011302172
data_agm011302172
_cell_length_a     8.82595
_cell_length_b     8.82595
_cell_length_c     8.82595
_cell_angle_alpha  143.10571
_cell_angle_beta   143.10571
_cell_angle_gamma  53.16669
_cell_volume       246.24909
_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 0.50000 0.50000 0.00000 1.00000
  Sr1 Sr 0.74877 0.74877 0.00000 1.00000
  Sr2 Sr 0.25123 0.25123 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.62409 0.12409 0.50000 1.00000
  Ti2 Ti 0.87591 0.37591 0.50000 1.00000
  Ti3 Ti 0.12409 0.62409 0.50000 1.00000
  Ti4 Ti 0.37591 0.87591 0.50000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.25000 0.75000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.11846 0.62588 0.00000 1.00000
  O6 O 0.37412 0.88154 0.00000 1.00000
  O7 O 0.62588 0.11846 0.00000 1.00000
  O8 O 0.88154 0.37412 0.00000 1.00000
  O9 O 0.11846 0.11846 0.49258 1.00000
  O10 O 0.37412 0.37412 0.49258 1.00000
  O11 O 0.62588 0.62588 0.50742 1.00000
  O12 O 0.88154 0.88154 0.50742 1.00000
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