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La4Pd2Au

Alexandria ALEX

Alex-ID: agm003461007 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Pd2Au
Alex-ID
agm003461007
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.18
ų
Cell a
4.6375
Å
Cell b
4.6375
Å
Cell c
11.4939
Å
α angle
78.36
°
β angle
78.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pd2Au
La
4.00 · 57.1%
Pd
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-37.5445
eV
Raw total energy
-37.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5558
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

La7Pd3 LaPd LaAu

Computed at

2022-02-18 17:40:46.212118

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: agm003461007).

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 agm003461007
data_agm003461007
_cell_length_a     4.63747
_cell_length_b     4.63747
_cell_length_c     11.49390
_cell_angle_alpha  78.36150
_cell_angle_beta   78.36150
_cell_angle_gamma  60.00000
_cell_volume       208.18280
_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 0.38128 0.38128 0.85616 1.00000
  La2 La 0.20102 0.20102 0.39695 1.00000
  La3 La 0.79898 0.79898 0.60305 1.00000
  La4 La 0.61872 0.61872 0.14384 1.00000
  Pd1 Pd 0.09232 0.09232 0.72303 1.00000
  Pd2 Pd 0.90768 0.90768 0.27697 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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