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La2Al6Si4Pd

Alexandria ALEX

Alex-ID: agm020270067 · Space group: R-3m (#166)

Basic Information

Formula
La2Al6Si4Pd
Alex-ID
agm020270067
Elements
4
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.29
ų
Cell a
17.6848
Å
Cell b
17.6848
Å
Cell c
17.6848
Å
α angle
13.71
°
β angle
13.71
°
γ angle
13.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Al6Si4Pd
La
2.00 · 15.4%
Al
6.00 · 46.2%
Si
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-65.5193
eV
Raw total energy
-65.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_19_spg166

Decomposition

La(AlSi)2 LaAl4Si2Pd

Computed at

2024-12-16 07:44:11

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: agm020270067).

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 agm020270067
data_agm020270067
_cell_length_a     17.68477
_cell_length_b     17.68477
_cell_length_c     17.68477
_cell_angle_alpha  13.70855
_cell_angle_beta   13.70855
_cell_angle_gamma  13.70855
_cell_volume       270.29042
_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 0.43330 0.43330 0.43330 1.00000
  La2 La 0.56670 0.56670 0.56670 1.00000
  Al1 Al 0.68145 0.68145 0.68145 1.00000
  Al2 Al 0.95112 0.95112 0.95112 1.00000
  Al3 Al 0.04888 0.04888 0.04888 1.00000
  Al4 Al 0.31855 0.31855 0.31855 1.00000
  Al5 Al 0.18466 0.18466 0.18466 1.00000
  Al6 Al 0.81534 0.81534 0.81534 1.00000
  Si1 Si 0.13652 0.13652 0.13652 1.00000
  Si2 Si 0.73117 0.73117 0.73117 1.00000
  Si3 Si 0.86348 0.86348 0.86348 1.00000
  Si4 Si 0.26883 0.26883 0.26883 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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