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Sr3La3Si4

Alexandria ALEX

Alex-ID: agm005684482 · Space group: Amm2 (#38)

Basic Information

Formula
Sr3La3Si4
Alex-ID
agm005684482
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
294.05
ų
Cell a
4.5743
Å
Cell b
8.0183
Å
Cell c
8.0183
Å
α angle
91.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La3Si4
Sr
3.00 · 30.0%
La
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.5116
eV/atom
Corrected total energy
-46.6593
eV
Raw total energy
-46.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.7245
Total magnetisation
0.0111
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Sr2Si LaSi Sr

Computed at

2023-06-29 09:20:42.427705

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: agm005684482).

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 agm005684482
data_agm005684482
_cell_length_a     4.57428
_cell_length_b     8.01829
_cell_length_c     8.01829
_cell_angle_alpha  91.00158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.04938
_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 0.00000 0.49640 0.99817 1.00000
  Sr2 Sr 0.00000 0.00183 0.50360 1.00000
  Sr3 Sr 0.50000 0.17386 0.82614 1.00000
  La1 La 0.50000 0.82678 0.17322 1.00000
  La2 La 0.50000 0.32759 0.32430 1.00000
  La3 La 0.50000 0.67570 0.67241 1.00000
  Si1 Si 0.00000 0.61184 0.38816 1.00000
  Si2 Si 0.00000 0.40088 0.59912 1.00000
  Si3 Si 0.00000 0.88300 0.89785 1.00000
  Si4 Si 0.00000 0.10215 0.11700 1.00000
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