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La3Si2(SnPd3)3

Alexandria ALEX

Alex-ID: agm009352248 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Si2(SnPd3)3
Alex-ID
agm009352248
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
332.55
ų
Cell a
10.3849
Å
Cell b
10.3849
Å
Cell c
3.5605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si2(SnPd3)3
La
3.00 · 17.6%
Si
2.00 · 11.8%
Sn
3.00 · 17.6%
Pd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.7216
eV/atom
Corrected total energy
-96.6392
eV
Raw total energy
-96.6392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

La3(Si3Pd10)2 La2Si4Pd7 La(SnPd)2 LaSnPd

Computed at

2024-04-10 17:16:07.586060

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: agm009352248).

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 agm009352248
data_agm009352248
_cell_length_a     10.38489
_cell_length_b     10.38489
_cell_length_c     3.56055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.54554
_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
  La1 La 0.40022 0.00000 0.00000 1.00000
  La2 La 0.00000 0.40022 0.00000 1.00000
  La3 La 0.59978 0.59978 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.76224 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.76224 0.00000 1.00000
  Sn3 Sn 0.23776 0.23776 0.00000 1.00000
  Pd1 Pd 0.81518 0.51969 0.50000 1.00000
  Pd2 Pd 0.48031 0.29550 0.50000 1.00000
  Pd3 Pd 0.70450 0.18482 0.50000 1.00000
  Pd4 Pd 0.29550 0.48031 0.50000 1.00000
  Pd5 Pd 0.18482 0.70450 0.50000 1.00000
  Pd6 Pd 0.51969 0.81518 0.50000 1.00000
  Pd7 Pd 0.17098 0.00000 0.50000 1.00000
  Pd8 Pd 0.00000 0.17098 0.50000 1.00000
  Pd9 Pd 0.82902 0.82902 0.50000 1.00000
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