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La3Si4Pd7

Alexandria ALEX

Alex-ID: agm005696745 · Space group: C2/m (#12)

Basic Information

Formula
La3Si4Pd7
Alex-ID
agm005696745
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.01
ų
Cell a
4.1485
Å
Cell b
8.3086
Å
Cell c
8.4354
Å
α angle
71.10
°
β angle
75.77
°
γ angle
75.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si4Pd7
La
3.00 · 21.4%
Si
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.8658
eV/atom
Corrected total energy
-84.9455
eV
Raw total energy
-84.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

La4SiPd12 LaSiPd2 La(SiPd)2

Computed at

2023-06-29 17:36:32.453865

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: agm005696745).

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 agm005696745
data_agm005696745
_cell_length_a     4.14851
_cell_length_b     8.30862
_cell_length_c     8.43539
_cell_angle_alpha  71.09940
_cell_angle_beta   75.76503
_cell_angle_gamma  75.54315
_cell_volume       262.00956
_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 0.32507 0.17714 0.17273 1.00000
  La2 La 0.67493 0.82286 0.82727 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66498 0.44838 0.22167 1.00000
  Si2 Si 0.33502 0.55162 0.77833 1.00000
  Si3 Si 0.89030 0.89178 0.32763 1.00000
  Si4 Si 0.10970 0.10822 0.67237 1.00000
  Pd1 Pd 0.30542 0.85340 0.53577 1.00000
  Pd2 Pd 0.49343 0.24261 0.77054 1.00000
  Pd3 Pd 0.82906 0.42018 0.92170 1.00000
  Pd4 Pd 0.69458 0.14660 0.46423 1.00000
  Pd5 Pd 0.17094 0.57982 0.07830 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50657 0.75739 0.22946 1.00000
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