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K3BaZr2Ta2O12

Alexandria ALEX

Alex-ID: agm010777896 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
K3BaZr2Ta2O12
Alex-ID
agm010777896
Elements
5
Sites
20
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
284.51
ų
Cell a
5.8563
Å
Cell b
5.8563
Å
Cell c
8.2956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaZr2Ta2O12
K
3.00 · 15.0%
Ba
1.00 · 5.0%
Zr
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-3.1778
eV/atom
Corrected total energy
-169.0860
eV
Raw total energy
-160.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1812
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

KTaO3 KO4 KBaZrTaO6 K4Zr5O12 K3TaO4

Computed at

2024-05-10 07:14:07.876508

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: agm010777896).

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 agm010777896
data_agm010777896
_cell_length_a     5.85634
_cell_length_b     5.85634
_cell_length_c     8.29564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.51312
_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 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.74687 1.00000
  Zr2 Zr 0.00000 0.50000 0.25313 1.00000
  Ta1 Ta 0.50000 0.00000 0.25316 1.00000
  Ta2 Ta 0.00000 0.50000 0.74684 1.00000
  O1 O 0.24042 0.74528 0.75365 1.00000
  O2 O 0.25472 0.24042 0.24635 1.00000
  O3 O 0.74528 0.24042 0.24635 1.00000
  O4 O 0.75958 0.74528 0.75365 1.00000
  O5 O 0.75958 0.25472 0.75365 1.00000
  O6 O 0.74528 0.75958 0.24635 1.00000
  O7 O 0.25472 0.75958 0.24635 1.00000
  O8 O 0.24042 0.25472 0.75365 1.00000
  O9 O 0.50000 0.00000 0.49187 1.00000
  O10 O 0.00000 0.50000 0.50813 1.00000
  O11 O 0.50000 0.00000 0.00604 1.00000
  O12 O 0.00000 0.50000 0.99396 1.00000
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