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LaAg3Au

Alexandria ALEX

Alex-ID: agm005779083 · Space group: P2_1/m (#11)

Basic Information

Formula
LaAg3Au
Alex-ID
agm005779083
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.54
ų
Cell a
6.6802
Å
Cell b
5.7597
Å
Cell c
5.7328
Å
α angle
90.00
°
β angle
90.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg3Au
La
2.00 · 20.0%
Ag
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.3367
eV/atom
Corrected total energy
-36.8842
eV
Raw total energy
-36.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
5.8598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_650_spg11

Decomposition

LaAgAu Ag

Computed at

2023-07-02 16:17:35.774272

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: agm005779083).

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 agm005779083
data_agm005779083
_cell_length_a     6.68025
_cell_length_b     5.75970
_cell_length_c     5.73279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.97192
_cell_angle_gamma  90.00000
_cell_volume       220.54466
_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 0.16780 0.75000 0.66099 1.00000
  La2 La 0.83220 0.25000 0.33901 1.00000
  Ag1 Ag 0.67258 0.50762 0.85006 1.00000
  Ag2 Ag 0.32742 0.49238 0.14994 1.00000
  Ag3 Ag 0.67258 0.99238 0.85006 1.00000
  Ag4 Ag 0.32742 0.00762 0.14994 1.00000
  Ag5 Ag 0.60818 0.75000 0.41931 1.00000
  Ag6 Ag 0.39182 0.25000 0.58069 1.00000
  Au1 Au 0.95885 0.75000 0.15971 1.00000
  Au2 Au 0.04115 0.25000 0.84029 1.00000
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