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La5Sn11Pd6

Alexandria ALEX

Alex-ID: agm008605890 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La5Sn11Pd6
Alex-ID
agm008605890
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
539.57
ų
Cell a
10.9928
Å
Cell b
10.9928
Å
Cell c
4.4795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
85.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sn11Pd6
La
5.00 · 22.7%
Sn
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.7307
eV/atom
Corrected total energy
-115.9016
eV
Raw total energy
-115.9016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

La2Sn5Pd3 LaSn3 La3(Sn3Pd2)2

Computed at

2024-04-23 18:04:36.546876

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: agm008605890).

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 agm008605890
data_agm008605890
_cell_length_a     10.99280
_cell_length_b     10.99280
_cell_length_c     4.47945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  85.40663
_cell_volume       539.56630
_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 0.30406 0.01860 0.00000 1.00000
  La2 La 0.01860 0.30406 0.00000 1.00000
  La3 La 0.98140 0.69594 0.00000 1.00000
  La4 La 0.69594 0.98140 0.00000 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.68432 0.31568 0.00000 1.00000
  Sn2 Sn 0.31568 0.68432 0.00000 1.00000
  Sn3 Sn 0.71912 0.71912 0.50000 1.00000
  Sn4 Sn 0.46400 0.85805 0.50000 1.00000
  Sn5 Sn 0.84590 0.15410 0.50000 1.00000
  Sn6 Sn 0.15410 0.84590 0.50000 1.00000
  Sn7 Sn 0.53600 0.14195 0.50000 1.00000
  Sn8 Sn 0.28088 0.28088 0.50000 1.00000
  Sn9 Sn 0.14195 0.53600 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.85805 0.46400 0.50000 1.00000
  Pd1 Pd 0.88580 0.88580 0.50000 1.00000
  Pd2 Pd 0.74272 0.55273 0.00000 1.00000
  Pd3 Pd 0.25728 0.44727 0.00000 1.00000
  Pd4 Pd 0.11420 0.11420 0.50000 1.00000
  Pd5 Pd 0.55273 0.74272 0.00000 1.00000
  Pd6 Pd 0.44727 0.25728 0.00000 1.00000
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