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Sr2La3Sc2Ti3O15

Alexandria ALEX

Alex-ID: agm010144375 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr2La3Sc2Ti3O15
Alex-ID
agm010144375
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
323.71
ų
Cell a
14.6415
Å
Cell b
14.6415
Å
Cell c
3.9845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La3Sc2Ti3O15
Sr
2.00 · 8.0%
La
3.00 · 12.0%
Sc
2.00 · 8.0%
Ti
3.00 · 12.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-3.6905
eV/atom
Corrected total energy
-221.1453
eV
Raw total energy
-210.6110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.8384
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

A2B2C3D3E15_0_spg65

Decomposition

LaScO3 Sr3LaTi4O12 SrLaTi2O6

Computed at

2024-12-08 05:11:47.091892

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: agm010144375).

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 agm010144375
data_agm010144375
_cell_length_a     14.64151
_cell_length_b     14.64151
_cell_length_c     3.98449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.72986
_cell_volume       323.70819
_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 0.30055 0.69945 0.50000 1.00000
  Sr2 Sr 0.69945 0.30055 0.50000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.10408 0.89592 0.50000 1.00000
  La3 La 0.89592 0.10408 0.50000 1.00000
  Sc1 Sc 0.19983 0.80017 0.00000 1.00000
  Sc2 Sc 0.80017 0.19983 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.59708 0.40292 0.00000 1.00000
  Ti3 Ti 0.40292 0.59708 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.81278 0.18722 0.50000 1.00000
  O5 O 0.18722 0.81278 0.50000 1.00000
  O6 O 0.59353 0.40647 0.50000 1.00000
  O7 O 0.40647 0.59353 0.50000 1.00000
  O8 O 0.89321 0.60950 0.00000 1.00000
  O9 O 0.39050 0.10679 0.00000 1.00000
  O10 O 0.10679 0.39050 0.00000 1.00000
  O11 O 0.60950 0.89321 0.00000 1.00000
  O12 O 0.30173 0.20784 0.00000 1.00000
  O13 O 0.69827 0.79216 0.00000 1.00000
  O14 O 0.79216 0.69827 0.00000 1.00000
  O15 O 0.20784 0.30173 0.00000 1.00000
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