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La3CuPd8

Alexandria ALEX

Alex-ID: agm005999845 · Space group: R3m (#160)

Basic Information

Formula
La3CuPd8
Alex-ID
agm005999845
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
235.74
ų
Cell a
5.4940
Å
Cell b
5.4940
Å
Cell c
9.5601
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CuPd8
La
3.00 · 25.0%
Cu
1.00 · 8.3%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-68.5882
eV
Raw total energy
-68.5882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

LaCu3Pd2 La3Pd5 LaPd3

Computed at

2023-09-08 00:58:54.569804

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: agm005999845).

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 agm005999845
data_agm005999845
_cell_length_a     5.49397
_cell_length_b     5.49397
_cell_length_c     9.56010
_cell_angle_alpha  73.30133
_cell_angle_beta   73.30133
_cell_angle_gamma  60.00000
_cell_volume       235.74358
_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 0.62053 0.62053 0.13841 1.00000
  La2 La 0.01536 0.01536 0.95391 1.00000
  La3 La 0.48894 0.48894 0.53319 1.00000
  Cu1 Cu 0.14094 0.14094 0.57718 1.00000
  Pd1 Pd 0.56224 0.05779 0.81772 1.00000
  Pd2 Pd 0.06073 0.55938 0.31915 1.00000
  Pd3 Pd 0.56224 0.56224 0.81772 1.00000
  Pd4 Pd 0.06073 0.06073 0.31915 1.00000
  Pd5 Pd 0.81027 0.81027 0.56920 1.00000
  Pd6 Pd 0.31083 0.31083 0.06749 1.00000
  Pd7 Pd 0.05779 0.56224 0.81772 1.00000
  Pd8 Pd 0.55938 0.06073 0.31915 1.00000
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