Navigation

HEAS Data Platform · Materials Science Database

La2In3Au2

Alexandria ALEX

Alex-ID: agm009342276 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2In3Au2
Alex-ID
agm009342276
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.48
ų
Cell a
5.9519
Å
Cell b
5.9519
Å
Cell c
7.3509
Å
α angle
83.07
°
β angle
83.07
°
γ angle
45.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2In3Au2
La
2.00 · 28.6%
In
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-28.8857
eV
Raw total energy
-28.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

LaIn3 La2In5Au3 LaInAu

Computed at

2024-03-17 04:33:06.622236

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: agm009342276).

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 agm009342276
data_agm009342276
_cell_length_a     5.95188
_cell_length_b     5.95188
_cell_length_c     7.35091
_cell_angle_alpha  83.06670
_cell_angle_beta   83.06670
_cell_angle_gamma  45.29254
_cell_volume       183.48206
_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 0.61483 0.61483 0.16510 1.00000
  La2 La 0.38517 0.38517 0.83490 1.00000
  In1 In 0.30157 0.30157 0.36263 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.69843 0.69843 0.63737 1.00000
  Au1 Au 0.10133 0.10133 0.85594 1.00000
  Au2 Au 0.89867 0.89867 0.14406 1.00000
Get direct link