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K2Ta4O11

Alexandria ALEX

Alex-ID: agm003242545 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
K2Ta4O11
Alex-ID
agm003242545
Elements
3
Sites
34
Space group
R-3c (#167)
Crystal system
trigonal
Volume
434.00
ų
Cell a
12.9722
Å
Cell b
12.9722
Å
Cell c
12.9722
Å
α angle
28.32
°
β angle
28.32
°
γ angle
28.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ta4O11
K
4.00 · 11.8%
O
22.00 · 64.7%
Ta
8.00 · 23.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-3.2105
eV/atom
Corrected total energy
-317.4678
eV
Raw total energy
-302.0175
eV

Electronic Structure

Indirect band gap
3.3878
eV
Direct band gap
3.5004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C11_0_spg167

Decomposition

K3Ta7O19 KTaO3

Computed at

2022-01-02 02:23:00

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: agm003242545).

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 agm003242545
data_agm003242545
_cell_length_a     12.97224
_cell_length_b     12.97224
_cell_length_c     12.97224
_cell_angle_alpha  28.31607
_cell_angle_beta   28.31607
_cell_angle_gamma  28.31607
_cell_volume       433.99689
_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 0.82635 0.82635 0.82635 1.00000
  K2 K 0.32635 0.32635 0.32635 1.00000
  K3 K 0.17365 0.17365 0.17365 1.00000
  K4 K 0.67365 0.67365 0.67365 1.00000
  O1 O 0.26107 0.56942 0.76462 1.00000
  O2 O 0.76462 0.26107 0.56942 1.00000
  O3 O 0.56942 0.76462 0.26107 1.00000
  O4 O 0.26462 0.06942 0.76107 1.00000
  O5 O 0.76107 0.26462 0.06942 1.00000
  O6 O 0.06942 0.76107 0.26462 1.00000
  O7 O 0.73893 0.43058 0.23538 1.00000
  O8 O 0.23538 0.73893 0.43058 1.00000
  O9 O 0.43058 0.23538 0.73893 1.00000
  O10 O 0.73538 0.93058 0.23893 1.00000
  O11 O 0.23893 0.73538 0.93058 1.00000
  O12 O 0.93058 0.23893 0.73538 1.00000
  O13 O 0.90651 0.90651 0.90651 1.00000
  O14 O 0.40651 0.40651 0.40651 1.00000
  O15 O 0.09349 0.09349 0.09349 1.00000
  O16 O 0.59349 0.59349 0.59349 1.00000
  O17 O 0.00571 0.49429 0.25000 1.00000
  O18 O 0.25000 0.00571 0.49429 1.00000
  O19 O 0.49429 0.25000 0.00571 1.00000
  O20 O 0.75000 0.99429 0.50571 1.00000
  O21 O 0.50571 0.75000 0.99429 1.00000
  O22 O 0.99429 0.50571 0.75000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.25000 0.61460 0.88540 1.00000
  Ta4 Ta 0.88540 0.25000 0.61460 1.00000
  Ta5 Ta 0.61460 0.88540 0.25000 1.00000
  Ta6 Ta 0.38540 0.11460 0.75000 1.00000
  Ta7 Ta 0.75000 0.38540 0.11460 1.00000
  Ta8 Ta 0.11460 0.75000 0.38540 1.00000
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