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La3(PdAu)4

Alexandria ALEX

Alex-ID: agm005708444 · Space group: Immm (#71)

Basic Information

Formula
La3(PdAu)4
Alex-ID
agm005708444
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.71
ų
Cell a
4.3887
Å
Cell b
3.8156
Å
Cell c
15.2006
Å
α angle
82.92
°
β angle
81.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PdAu)4
La
3.00 · 27.3%
Pd
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.6799
eV/atom
Corrected total energy
-56.1419
eV
Raw total energy
-56.1419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

La2Pd5Au LaPdAu La2Pd3Au4

Computed at

2023-06-30 00:20:44.143890

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: agm005708444).

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 agm005708444
data_agm005708444
_cell_length_a     4.38871
_cell_length_b     3.81564
_cell_length_c     15.20059
_cell_angle_alpha  82.92152
_cell_angle_beta   81.38392
_cell_angle_gamma  90.00026
_cell_volume       249.70988
_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 0.64453 0.14763 0.70899 1.00000
  La2 La 0.35546 0.85241 0.29101 1.00000
  La3 La 0.99998 0.00001 0.00000 1.00000
  Pd1 Pd 0.10167 0.60153 0.80066 1.00000
  Pd2 Pd 0.25521 0.25588 0.48919 1.00000
  Pd3 Pd 0.74477 0.74416 0.51081 1.00000
  Pd4 Pd 0.89829 0.39849 0.19934 1.00000
  Au1 Au 0.54654 0.54513 0.90672 1.00000
  Au2 Au 0.45342 0.45487 0.09328 1.00000
  Au3 Au 0.81255 0.30918 0.37789 1.00000
  Au4 Au 0.18743 0.69086 0.62211 1.00000
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