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Sr2ThTaO6

Alexandria ALEX

Alex-ID: agm005505429 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sr2ThTaO6
Alex-ID
agm005505429
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.18
ų
Cell a
5.9148
Å
Cell b
5.9148
Å
Cell c
5.9148
Å
α angle
62.41
°
β angle
62.41
°
γ angle
62.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ThTaO6
Sr
2.00 · 20.0%
Th
1.00 · 10.0%
Ta
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-3.4543
eV/atom
Corrected total energy
-86.9462
eV
Raw total energy
-82.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1962
eV
DOS at Fermi level
2.9235
Total magnetisation
0.8152
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Sr6Ta2O11 Sr4Ta2O9 ThO2 Ta

Computed at

2023-03-20 12:07:17.126873

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: agm005505429).

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 agm005505429
data_agm005505429
_cell_length_a     5.91485
_cell_length_b     5.91485
_cell_length_c     5.91485
_cell_angle_alpha  62.40794
_cell_angle_beta   62.40794
_cell_angle_gamma  62.40794
_cell_volume       154.18145
_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
  Sr1 Sr 0.73599 0.73599 0.73599 1.00000
  Sr2 Sr 0.26401 0.26401 0.26401 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72377 0.18189 0.34902 1.00000
  O2 O 0.18189 0.34902 0.72377 1.00000
  O3 O 0.34902 0.72377 0.18189 1.00000
  O4 O 0.27623 0.81811 0.65098 1.00000
  O5 O 0.65098 0.27623 0.81811 1.00000
  O6 O 0.81811 0.65098 0.27623 1.00000
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