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Sr2LiLaTaO6

Alexandria ALEX

Alex-ID: agm005245657 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sr2LiLaTaO6
Alex-ID
agm005245657
Elements
5
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
174.08
ų
Cell a
6.7162
Å
Cell b
6.7162
Å
Cell c
6.7162
Å
α angle
52.03
°
β angle
52.03
°
γ angle
52.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiLaTaO6
Sr
2.00 · 18.2%
Li
1.00 · 9.1%
La
1.00 · 9.1%
Ta
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-2.9887
eV/atom
Corrected total energy
-84.6984
eV
Raw total energy
-80.4846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.1991
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCD2E6_35_spg8

Decomposition

Sr3LiTaO6 Sr3Li6Ta2O11 Sr4Ta2O9 La2O3 Ta

Computed at

2023-04-21 10:20:45.064086

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: agm005245657).

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 agm005245657
data_agm005245657
_cell_length_a     6.71624
_cell_length_b     6.71624
_cell_length_c     6.71624
_cell_angle_alpha  52.02866
_cell_angle_beta   52.02866
_cell_angle_gamma  52.02866
_cell_volume       174.07727
_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 0.28312 0.28312 0.28312 1.00000
  Sr2 Sr 0.81057 0.81057 0.81057 1.00000
  Li1 Li 0.63396 0.63396 0.63396 1.00000
  La1 La 0.48338 0.48338 0.48338 1.00000
  Ta1 Ta 0.99672 0.99672 0.99672 1.00000
  O1 O 0.21970 0.73490 0.21970 1.00000
  O2 O 0.75812 0.23739 0.75812 1.00000
  O3 O 0.23739 0.75812 0.75812 1.00000
  O4 O 0.73490 0.21970 0.21970 1.00000
  O5 O 0.75812 0.75812 0.23739 1.00000
  O6 O 0.21970 0.21970 0.73490 1.00000
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