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K3CaTiNb3O12

Alexandria ALEX

Alex-ID: agm010471602 · Space group: Cm (#8)

Basic Information

Formula
K3CaTiNb3O12
Alex-ID
agm010471602
Elements
5
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.54
ų
Cell a
7.1161
Å
Cell b
7.1161
Å
Cell c
7.0930
Å
α angle
67.20
°
β angle
67.20
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaTiNb3O12
K
3.00 · 15.0%
Ca
1.00 · 5.0%
Ti
1.00 · 5.0%
Nb
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-3.0177
eV/atom
Corrected total energy
-163.2648
eV
Raw total energy
-154.8373
eV

Electronic Structure

Indirect band gap
1.7169
eV
Direct band gap
1.7370
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E12_7_spg148

Decomposition

KNbO3 CaTiO3

Computed at

2024-07-22 23:54:29.839188

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: agm010471602).

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 agm010471602
data_agm010471602
_cell_length_a     7.11613
_cell_length_b     7.11613
_cell_length_c     7.09304
_cell_angle_alpha  67.20049
_cell_angle_beta   67.20049
_cell_angle_gamma  102.78883
_cell_volume       274.53638
_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 0.01958 0.50966 0.99589 1.00000
  K2 K 0.49845 0.49845 0.51553 1.00000
  K3 K 0.50966 0.01958 0.99589 1.00000
  Ca1 Ca 0.08683 0.08683 0.48206 1.00000
  Ti1 Ti 0.54655 0.54655 0.98603 1.00000
  Nb1 Nb 0.00030 0.00030 0.01438 1.00000
  Nb2 Nb 0.53196 0.01748 0.49959 1.00000
  Nb3 Nb 0.01748 0.53196 0.49959 1.00000
  O1 O 0.72690 0.47730 0.75457 1.00000
  O2 O 0.70512 0.95983 0.25023 1.00000
  O3 O 0.00380 0.24949 0.74394 1.00000
  O4 O 0.47730 0.72690 0.75457 1.00000
  O5 O 0.76456 0.20145 0.49481 1.00000
  O6 O 0.76579 0.76579 0.94213 1.00000
  O7 O 0.17463 0.17463 0.07322 1.00000
  O8 O 0.20145 0.76456 0.49481 1.00000
  O9 O 0.25829 0.50145 0.25433 1.00000
  O10 O 0.24949 0.00380 0.74394 1.00000
  O11 O 0.95983 0.70512 0.25023 1.00000
  O12 O 0.50145 0.25829 0.25433 1.00000
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