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K3SrHfTa3O12

Alexandria ALEX

Alex-ID: agm010469396 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3SrHfTa3O12
Alex-ID
agm010469396
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.10
ų
Cell a
7.0287
Å
Cell b
7.0287
Å
Cell c
7.0287
Å
α angle
109.39
°
β angle
109.39
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SrHfTa3O12
K
3.00 · 15.0%
Sr
1.00 · 5.0%
Hf
1.00 · 5.0%
Ta
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-3.2765
eV/atom
Corrected total energy
-175.5356
eV
Raw total energy
-167.1081
eV

Electronic Structure

Indirect band gap
2.4511
eV
Direct band gap
2.4511
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E12_27_spg1

Decomposition

KSrHfTaO6 KTaO3

Computed at

2024-08-24 23:56:00.131996

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: agm010469396).

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 agm010469396
data_agm010469396
_cell_length_a     7.02871
_cell_length_b     7.02871
_cell_length_c     7.02871
_cell_angle_alpha  109.39024
_cell_angle_beta   109.39024
_cell_angle_gamma  109.39024
_cell_volume       268.10246
_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 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  O1 O 0.50956 0.76143 0.76143 1.00000
  O2 O 0.00000 0.75314 0.24686 1.00000
  O3 O 0.24686 0.00000 0.75314 1.00000
  O4 O 0.76143 0.50956 0.76143 1.00000
  O5 O 0.24686 0.75314 0.00000 1.00000
  O6 O 0.76143 0.76143 0.50956 1.00000
  O7 O 0.23857 0.23857 0.49044 1.00000
  O8 O 0.75314 0.24686 0.00000 1.00000
  O9 O 0.49044 0.23857 0.23857 1.00000
  O10 O 0.00000 0.24686 0.75314 1.00000
  O11 O 0.75314 0.00000 0.24686 1.00000
  O12 O 0.23857 0.49044 0.23857 1.00000
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