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SrLa3Ti4O12

Alexandria ALEX

Alex-ID: agm011673014 · Space group: Pm (#6)

Basic Information

Formula
SrLa3Ti4O12
Alex-ID
agm011673014
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
248.77
ų
Cell a
5.5810
Å
Cell b
7.9351
Å
Cell c
5.6175
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3Ti4O12
Sr
1.00 · 5.0%
La
3.00 · 15.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-3.6412
eV/atom
Corrected total energy
-180.3743
eV
Raw total energy
-171.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.9278
Total magnetisation
-0.0387
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

La2TiO5 SrLaTi2O6 TiO

Computed at

2024-12-08 22:17:58

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: agm011673014).

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 agm011673014
data_agm011673014
_cell_length_a     5.58097
_cell_length_b     7.93508
_cell_length_c     5.61746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09080
_cell_angle_gamma  90.00000
_cell_volume       248.77159
_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 0.49521 0.50000 0.47230 1.00000
  La1 La 0.00508 0.50000 0.96482 1.00000
  La2 La 0.50472 0.00000 0.53507 1.00000
  La3 La 0.99723 0.00000 0.03569 1.00000
  Ti1 Ti 0.00179 0.74836 0.49985 1.00000
  Ti2 Ti 0.49897 0.25105 0.00022 1.00000
  Ti3 Ti 0.00179 0.25164 0.49985 1.00000
  Ti4 Ti 0.49897 0.74895 0.00022 1.00000
  O1 O 0.78443 0.78526 0.78400 1.00000
  O2 O 0.71597 0.21287 0.28322 1.00000
  O3 O 0.21067 0.27966 0.21136 1.00000
  O4 O 0.28074 0.72419 0.72020 1.00000
  O5 O 0.21067 0.72034 0.21136 1.00000
  O6 O 0.28074 0.27581 0.72020 1.00000
  O7 O 0.78443 0.21474 0.78400 1.00000
  O8 O 0.71597 0.78713 0.28322 1.00000
  O9 O 0.56265 0.50000 0.00613 1.00000
  O10 O 0.94748 0.50000 0.51301 1.00000
  O11 O 0.43717 0.00000 0.99012 1.00000
  O12 O 0.06567 0.00000 0.48498 1.00000
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