Navigation

HEAS Data Platform · Materials Science Database

LaIn3Au

Alexandria ALEX

Alex-ID: agm005777260 · Space group: I4mm (#107)

Basic Information

Formula
LaIn3Au
Alex-ID
agm005777260
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
130.16
ų
Cell a
4.6072
Å
Cell b
4.6081
Å
Cell c
6.9403
Å
α angle
70.66
°
β angle
70.66
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIn3Au
La
1.00 · 20.0%
In
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.4622
eV/atom
Corrected total energy
-18.8247
eV
Raw total energy
-18.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

LaIn3 La(In2Au)2 La2In5Au3

Computed at

2023-07-07 17:55:46.758628

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: agm005777260).

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 agm005777260
data_agm005777260
_cell_length_a     4.60718
_cell_length_b     4.60809
_cell_length_c     6.94034
_cell_angle_alpha  70.66148
_cell_angle_beta   70.66477
_cell_angle_gamma  90.08626
_cell_volume       130.16402
_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 0.40309 0.20662 0.89788 1.00000
  In1 In 0.64603 0.94823 0.41479 1.00000
  In2 In 0.14464 0.44943 0.41497 1.00000
  In3 In 0.79788 0.60131 0.10793 1.00000
  Au1 Au 0.01611 0.81959 0.67557 1.00000
Get direct link