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La3(Sn2Pd)2

Alexandria ALEX

Alex-ID: agm005605077 · Space group: C2/m (#12)

Basic Information

Formula
La3(Sn2Pd)2
Alex-ID
agm005605077
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.56
ų
Cell a
4.7598
Å
Cell b
6.3686
Å
Cell c
9.0680
Å
α angle
104.46
°
β angle
90.00
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Sn2Pd)2
La
3.00 · 33.3%
Sn
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.8198
eV/atom
Corrected total energy
-48.5573
eV
Raw total energy
-48.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

LaSnPd La7Sn13Pd4 La2Sn3

Computed at

2023-06-27 22:27:26.913153

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: agm005605077).

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 agm005605077
data_agm005605077
_cell_length_a     4.75981
_cell_length_b     6.36856
_cell_length_c     9.06801
_cell_angle_alpha  104.45768
_cell_angle_beta   90.00000
_cell_angle_gamma  111.94370
_cell_volume       245.55540
_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 0.66280 0.32560 0.65611 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.33720 0.67440 0.34389 1.00000
  Sn1 Sn 0.72839 0.45678 0.07969 1.00000
  Sn2 Sn 0.27161 0.54322 0.92031 1.00000
  Sn3 Sn 0.93836 0.87672 0.61600 1.00000
  Sn4 Sn 0.06164 0.12328 0.38400 1.00000
  Pd1 Pd 0.59527 0.19053 0.27323 1.00000
  Pd2 Pd 0.40473 0.80947 0.72677 1.00000
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