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La5In4Au

Alexandria ALEX

Alex-ID: agm003646142 · Space group: P4/mmm (#123)

Basic Information

Formula
La5In4Au
Alex-ID
agm003646142
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
300.93
ų
Cell a
3.7795
Å
Cell b
3.7795
Å
Cell c
21.0665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In4Au
La
5.00 · 50.0%
In
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.5563
eV/atom
Corrected total energy
-44.5561
eV
Raw total energy
-44.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

LaIn LaAu

Computed at

2022-04-06 15:42:07.103231

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: agm003646142).

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 agm003646142
data_agm003646142
_cell_length_a     3.77950
_cell_length_b     3.77950
_cell_length_c     21.06653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.92794
_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 0.50000 0.50000 0.08911 1.00000
  La2 La 0.50000 0.50000 0.29508 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.70492 1.00000
  La5 La 0.50000 0.50000 0.91089 1.00000
  In1 In 0.00000 0.00000 0.19192 1.00000
  In2 In 0.00000 0.00000 0.39741 1.00000
  In3 In 0.00000 0.00000 0.60259 1.00000
  In4 In 0.00000 0.00000 0.80808 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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