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La(SiPd2)6

Alexandria ALEX

Alex-ID: agm003683751 · Space group: R-3m (#166)

Basic Information

Formula
La(SiPd2)6
Alex-ID
agm003683751
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
310.25
ų
Cell a
7.0942
Å
Cell b
7.0942
Å
Cell c
7.0942
Å
α angle
105.28
°
β angle
105.28
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SiPd2)6
La
1.00 · 5.3%
Si
6.00 · 31.6%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.6839
eV/atom
Corrected total energy
-112.7735
eV
Raw total energy
-112.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

La6Si19Pd30 La3(Si3Pd10)2 SiPd2

Computed at

2022-04-13 06:25:03.382917

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: agm003683751).

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 agm003683751
data_agm003683751
_cell_length_a     7.09423
_cell_length_b     7.09423
_cell_length_c     7.09423
_cell_angle_alpha  105.27914
_cell_angle_beta   105.27914
_cell_angle_gamma  105.27914
_cell_volume       310.24836
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.68686 0.24771 0.24771 1.00000
  Si2 Si 0.24771 0.24771 0.68686 1.00000
  Si3 Si 0.24771 0.68686 0.24771 1.00000
  Si4 Si 0.75229 0.75229 0.31314 1.00000
  Si5 Si 0.31314 0.75229 0.75229 1.00000
  Si6 Si 0.75229 0.31314 0.75229 1.00000
  Pd1 Pd 0.87463 0.12537 0.50000 1.00000
  Pd2 Pd 0.82576 0.56180 0.56180 1.00000
  Pd3 Pd 0.56180 0.56180 0.82576 1.00000
  Pd4 Pd 0.43820 0.17424 0.43820 1.00000
  Pd5 Pd 0.43820 0.43820 0.17424 1.00000
  Pd6 Pd 0.17424 0.43820 0.43820 1.00000
  Pd7 Pd 0.12537 0.50000 0.87463 1.00000
  Pd8 Pd 0.50000 0.87463 0.12537 1.00000
  Pd9 Pd 0.12537 0.87463 0.50000 1.00000
  Pd10 Pd 0.87463 0.50000 0.12537 1.00000
  Pd11 Pd 0.50000 0.12537 0.87463 1.00000
  Pd12 Pd 0.56180 0.82576 0.56180 1.00000
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