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K4Ta3NbO12

Alexandria ALEX

Alex-ID: agm010600698 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K4Ta3NbO12
Alex-ID
agm010600698
Elements
4
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
265.07
ų
Cell a
8.1151
Å
Cell b
8.1151
Å
Cell c
4.0252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ta3NbO12
K
4.00 · 20.0%
Ta
3.00 · 15.0%
Nb
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-3.0269
eV/atom
Corrected total energy
-170.0732
eV
Raw total energy
-161.6457
eV

Electronic Structure

Indirect band gap
1.9841
eV
Direct band gap
2.0796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_372_spg6

Decomposition

KNbO3 KTaO3

Computed at

2024-08-24 23:49:16.202922

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: agm010600698).

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 agm010600698
data_agm010600698
_cell_length_a     8.11508
_cell_length_b     8.11508
_cell_length_c     4.02516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.08864
_cell_volume       265.07485
_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 0.25265 0.24756 0.00000 1.00000
  K2 K 0.25324 0.74676 0.00000 1.00000
  K3 K 0.75244 0.74735 0.00000 1.00000
  K4 K 0.75344 0.24656 0.00000 1.00000
  Ta1 Ta 0.00616 0.99384 0.50000 1.00000
  Ta2 Ta 0.50614 0.99181 0.50000 1.00000
  Ta3 Ta 0.00819 0.49386 0.50000 1.00000
  Nb1 Nb 0.50890 0.49110 0.50000 1.00000
  O1 O 0.99722 0.00278 0.00000 1.00000
  O2 O 0.49723 0.00444 0.00000 1.00000
  O3 O 0.99556 0.50277 0.00000 1.00000
  O4 O 0.49592 0.50408 0.00000 1.00000
  O5 O 0.99725 0.25340 0.50000 1.00000
  O6 O 0.49745 0.25329 0.50000 1.00000
  O7 O 0.99725 0.75366 0.50000 1.00000
  O8 O 0.49745 0.75572 0.50000 1.00000
  O9 O 0.24634 0.00275 0.50000 1.00000
  O10 O 0.74660 0.00275 0.50000 1.00000
  O11 O 0.24428 0.50255 0.50000 1.00000
  O12 O 0.74671 0.50255 0.50000 1.00000
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