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KBaTaTiO6

Alexandria ALEX

Alex-ID: agm011546933 · Space group: R3m (#160)

Basic Information

Formula
KBaTaTiO6
Alex-ID
agm011546933
Elements
5
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.48
ų
Cell a
5.7227
Å
Cell b
5.7227
Å
Cell c
5.7801
Å
α angle
59.62
°
β angle
59.62
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaTaTiO6
K
1.00 · 10.0%
Ba
1.00 · 10.0%
Ta
1.00 · 10.0%
Ti
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-3.2766
eV/atom
Corrected total energy
-85.2875
eV
Raw total energy
-81.0737
eV

Electronic Structure

Indirect band gap
2.1264
eV
Direct band gap
2.1264
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_55_spg1

Decomposition

BaTi2O5 K2BaTa2O7

Computed at

2024-04-23 12:47:04.121014

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: agm011546933).

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 agm011546933
data_agm011546933
_cell_length_a     5.72267
_cell_length_b     5.72267
_cell_length_c     5.78007
_cell_angle_alpha  59.62442
_cell_angle_beta   59.62442
_cell_angle_gamma  60.40496
_cell_volume       133.48209
_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 0.50066 0.50066 0.24196 1.00000
  Ba1 Ba 0.00027 0.00027 0.74156 1.00000
  Ta1 Ta 0.75123 0.75123 0.48248 1.00000
  Ti1 Ti 0.25181 0.25181 0.97323 1.00000
  O1 O 0.49835 0.49835 0.76003 1.00000
  O2 O 0.00400 0.49429 0.76074 1.00000
  O3 O 0.50372 0.99612 0.26014 1.00000
  O4 O 0.49429 0.00400 0.76074 1.00000
  O5 O 0.99612 0.50372 0.26014 1.00000
  O6 O 0.99972 0.99972 0.25896 1.00000
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