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La2InAu3

Alexandria ALEX

Alex-ID: agm003433802 · Space group: Fmmm (#69)

Basic Information

Formula
La2InAu3
Alex-ID
agm003433802
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
301.18
ų
Cell a
6.0885
Å
Cell b
6.0885
Å
Cell c
9.2068
Å
α angle
103.94
°
β angle
103.94
°
γ angle
105.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InAu3
La
4.00 · 33.3%
In
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.7447
eV/atom
Corrected total energy
-53.8494
eV
Raw total energy
-53.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.6861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_869_spg69

Decomposition

LaAu2 LaInAu

Computed at

2022-02-13 09:50:21.204533

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: agm003433802).

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 agm003433802
data_agm003433802
_cell_length_a     6.08854
_cell_length_b     6.08854
_cell_length_c     9.20676
_cell_angle_alpha  103.93772
_cell_angle_beta   103.93772
_cell_angle_gamma  105.75638
_cell_volume       301.17850
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.76083 0.76083 0.00000 1.00000
  La3 La 0.75000 0.25000 0.50000 1.00000
  La4 La 0.23917 0.23917 0.00000 1.00000
  In1 In 0.66595 0.66595 0.33190 1.00000
  In2 In 0.33405 0.33405 0.66810 1.00000
  Au1 Au 0.33605 0.83088 0.16692 1.00000
  Au2 Au 0.16912 0.66395 0.83308 1.00000
  Au3 Au 0.66395 0.16912 0.83308 1.00000
  Au4 Au 0.83088 0.33605 0.16692 1.00000
  Au5 Au 0.16847 0.16847 0.33693 1.00000
  Au6 Au 0.83153 0.83153 0.66307 1.00000
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