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La4Ag3Au

Alexandria ALEX

Alex-ID: agm044761285 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Ag3Au
Alex-ID
agm044761285
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.17
ų
Cell a
9.3296
Å
Cell b
9.3296
Å
Cell c
9.3296
Å
α angle
33.65
°
β angle
33.65
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ag3Au
La
4.00 · 50.0%
Ag
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-34.6701
eV
Raw total energy
-34.6701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2937
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

La2AgAu LaAg

Computed at

2025-06-30 16:53:47

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: agm044761285).

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 agm044761285
data_agm044761285
_cell_length_a     9.32965
_cell_length_b     9.32965
_cell_length_c     9.32965
_cell_angle_alpha  33.65285
_cell_angle_beta   33.65285
_cell_angle_gamma  33.65285
_cell_volume       222.16569
_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 0.62232 0.62232 0.62232 1.00000
  La2 La 0.12779 0.12779 0.12779 1.00000
  La3 La 0.87221 0.87221 0.87221 1.00000
  La4 La 0.37768 0.37768 0.37768 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.25410 0.25410 0.25410 1.00000
  Ag3 Ag 0.74590 0.74590 0.74590 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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