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Sr3YTa3O12

Alexandria ALEX

Alex-ID: agm020537331 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Sr3YTa3O12
Alex-ID
agm020537331
Elements
4
Sites
19
Space group
R3 (#146)
Crystal system
trigonal
Volume
257.87
ų
Cell a
9.8380
Å
Cell b
9.8380
Å
Cell c
9.8380
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3YTa3O12
Sr
3.00 · 15.8%
Y
1.00 · 5.3%
Ta
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-3.5207
eV/atom
Corrected total energy
-173.4815
eV
Raw total energy
-165.0540
eV

Electronic Structure

Indirect band gap
3.5487
eV
Direct band gap
3.6847
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3D12_48_spg146

Decomposition

Sr2Ta2O7 Y2O3

Computed at

2025-01-22 23:14:00

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: agm020537331).

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 agm020537331
data_agm020537331
_cell_length_a     9.83800
_cell_length_b     9.83800
_cell_length_c     9.83800
_cell_angle_alpha  33.46607
_cell_angle_beta   33.46607
_cell_angle_gamma  33.46607
_cell_volume       257.86914
_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 0.14377 0.14377 0.14377 1.00000
  Sr2 Sr 0.85944 0.85944 0.85944 1.00000
  Sr3 Sr 0.28445 0.28445 0.28445 1.00000
  Y1 Y 0.72375 0.72375 0.72375 1.00000
  Ta1 Ta 0.41966 0.41966 0.41966 1.00000
  Ta2 Ta 0.57795 0.57795 0.57795 1.00000
  Ta3 Ta 0.99844 0.99844 0.99844 1.00000
  O1 O 0.11121 0.54795 0.69208 1.00000
  O2 O 0.69208 0.11121 0.54795 1.00000
  O3 O 0.54795 0.69208 0.11121 1.00000
  O4 O 0.87643 0.45084 0.31112 1.00000
  O5 O 0.31112 0.87643 0.45084 1.00000
  O6 O 0.45084 0.31112 0.87643 1.00000
  O7 O 0.29295 0.73808 0.85214 1.00000
  O8 O 0.85214 0.29295 0.73808 1.00000
  O9 O 0.73808 0.85214 0.29295 1.00000
  O10 O 0.70478 0.29928 0.11555 1.00000
  O11 O 0.11555 0.70478 0.29928 1.00000
  O12 O 0.29928 0.11555 0.70478 1.00000
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