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La6Pd3Au

Alexandria ALEX

Alex-ID: agm005990915 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La6Pd3Au
Alex-ID
agm005990915
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
595.55
ų
Cell a
4.1299
Å
Cell b
11.3950
Å
Cell c
13.5482
Å
α angle
110.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pd3Au
La
12.00 · 60.0%
Pd
6.00 · 30.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.5921
eV/atom
Corrected total energy
-108.6828
eV
Raw total energy
-108.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
23.9045
Total magnetisation
0.0138
μB

Additional Information

Prototype ID

AB3C6_1186_spg11

Decomposition

La7Pd3 LaPd LaAu

Computed at

2023-09-19 19:42:20

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: agm005990915).

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 agm005990915
data_agm005990915
_cell_length_a     4.12989
_cell_length_b     11.39500
_cell_length_c     13.54821
_cell_angle_alpha  110.92088
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.54734
_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 0.75000 0.47445 0.61586 1.00000
  La2 La 0.25000 0.52555 0.38414 1.00000
  La3 La 0.75000 0.84141 0.09207 1.00000
  La4 La 0.25000 0.15859 0.90793 1.00000
  La5 La 0.75000 0.43570 0.09869 1.00000
  La6 La 0.25000 0.56430 0.90131 1.00000
  La7 La 0.75000 0.74316 0.31980 1.00000
  La8 La 0.25000 0.25684 0.68020 1.00000
  La9 La 0.75000 0.11509 0.43124 1.00000
  La10 La 0.25000 0.88491 0.56876 1.00000
  La11 La 0.75000 0.82894 0.79955 1.00000
  La12 La 0.25000 0.17106 0.20045 1.00000
  Pd1 Pd 0.75000 0.35839 0.85788 1.00000
  Pd2 Pd 0.25000 0.64161 0.14212 1.00000
  Pd3 Pd 0.75000 0.68450 0.54359 1.00000
  Pd4 Pd 0.25000 0.31550 0.45641 1.00000
  Pd5 Pd 0.75000 0.09793 0.03921 1.00000
  Pd6 Pd 0.25000 0.90207 0.96079 1.00000
  Au1 Au 0.75000 0.06654 0.71769 1.00000
  Au2 Au 0.25000 0.93346 0.28231 1.00000
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