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Sr4LiSm2Ta2O12

Alexandria ALEX

Alex-ID: agm005239852 · Space group: P1 (#1)

Basic Information

Formula
Sr4LiSm2Ta2O12
Alex-ID
agm005239852
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.21
ų
Cell a
5.8459
Å
Cell b
6.1761
Å
Cell c
8.4281
Å
α angle
88.97
°
β angle
89.43
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiSm2Ta2O12
Sr
4.00 · 19.0%
Li
1.00 · 4.8%
Sm
2.00 · 9.5%
Ta
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-3.2997
eV/atom
Corrected total energy
-170.6174
eV
Raw total energy
-162.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1246
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D4E12_42_spg1

Decomposition

Sr3LiTaO6 Sr2SmTaO6 Sr3Li6Ta2O11 Sm2O3 Ta

Computed at

2023-05-08 16:25:58.012037

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: agm005239852).

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 agm005239852
data_agm005239852
_cell_length_a     5.84594
_cell_length_b     6.17610
_cell_length_c     8.42805
_cell_angle_alpha  88.96561
_cell_angle_beta   89.43402
_cell_angle_gamma  89.27543
_cell_volume       304.20763
_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 0.96980 0.40469 0.72148 1.00000
  Sr2 Sr 0.01438 0.55003 0.25040 1.00000
  Sr3 Sr 0.53793 0.95744 0.75206 1.00000
  Sr4 Sr 0.48542 0.05252 0.25140 1.00000
  Li1 Li 0.15056 0.73219 0.83978 1.00000
  Sm1 Sm 0.00085 0.98586 0.49800 1.00000
  Sm2 Sm 0.51729 0.50710 0.00156 1.00000
  Ta1 Ta 0.00362 0.02053 0.01154 1.00000
  Ta2 Ta 0.48978 0.50119 0.49846 1.00000
  O1 O 0.09621 0.02025 0.76842 1.00000
  O2 O 0.90556 0.97106 0.23311 1.00000
  O3 O 0.38131 0.55254 0.73491 1.00000
  O4 O 0.58713 0.46696 0.26902 1.00000
  O5 O 0.83951 0.72442 0.94466 1.00000
  O6 O 0.19468 0.27470 0.05451 1.00000
  O7 O 0.68046 0.22641 0.55231 1.00000
  O8 O 0.30574 0.76667 0.43630 1.00000
  O9 O 0.72676 0.19502 0.95154 1.00000
  O10 O 0.28594 0.81547 0.03818 1.00000
  O11 O 0.76754 0.68683 0.54330 1.00000
  O12 O 0.21578 0.30688 0.46156 1.00000
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