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KSrZrTaO6

Alexandria ALEX

Alex-ID: agm011661480 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
KSrZrTaO6
Alex-ID
agm011661480
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
277.09
ų
Cell a
5.8157
Å
Cell b
5.8133
Å
Cell c
10.0537
Å
α angle
54.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrZrTaO6
K
2.00 · 10.0%
Sr
2.00 · 10.0%
Zr
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-3.3813
eV/atom
Corrected total energy
-173.5087
eV
Raw total energy
-165.0812
eV

Electronic Structure

Indirect band gap
2.8322
eV
Direct band gap
2.8431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_19_spg216

Decomposition

KSrZrTaO6

Computed at

2024-05-05 02:29:22.896027

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: agm011661480).

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 agm011661480
data_agm011661480
_cell_length_a     5.81569
_cell_length_b     5.81328
_cell_length_c     10.05365
_cell_angle_alpha  54.60987
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.09239
_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 0.75155 0.25044 0.74986 1.00000
  K2 K 0.24845 0.25044 0.24986 1.00000
  Sr1 Sr 0.25962 0.75586 0.75000 1.00000
  Sr2 Sr 0.74038 0.75586 0.25000 1.00000
  Zr1 Zr 0.75145 0.00159 0.49969 1.00000
  Zr2 Zr 0.24855 0.00159 0.99969 1.00000
  Ta1 Ta 0.75096 0.50096 0.99995 1.00000
  Ta2 Ta 0.24904 0.50096 0.49995 1.00000
  O1 O 0.25410 0.71266 0.25684 1.00000
  O2 O 0.49421 0.23635 0.52027 1.00000
  O3 O 0.50662 0.76225 0.98029 1.00000
  O4 O 0.02140 0.21795 0.52398 1.00000
  O5 O 0.00775 0.75128 0.97621 1.00000
  O6 O 0.75164 0.31066 0.24292 1.00000
  O7 O 0.74590 0.71266 0.75684 1.00000
  O8 O 0.50579 0.23635 0.02027 1.00000
  O9 O 0.49338 0.76225 0.48029 1.00000
  O10 O 0.97860 0.21795 0.02398 1.00000
  O11 O 0.99225 0.75128 0.47621 1.00000
  O12 O 0.24836 0.31066 0.74292 1.00000
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