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La3In3Au8

Alexandria ALEX

Alex-ID: agm005684258 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3In3Au8
Alex-ID
agm005684258
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.14
ų
Cell a
4.7098
Å
Cell b
8.9362
Å
Cell c
8.9362
Å
α angle
66.85
°
β angle
74.72
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In3Au8
La
3.00 · 21.4%
In
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.5969
eV/atom
Corrected total energy
-57.6664
eV
Raw total energy
-57.6664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
7.3816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

LaInAu2 In2Au La14Au51

Computed at

2023-06-29 10:24:13.063436

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: agm005684258).

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 agm005684258
data_agm005684258
_cell_length_a     4.70984
_cell_length_b     8.93624
_cell_length_c     8.93624
_cell_angle_alpha  66.85253
_cell_angle_beta   74.72068
_cell_angle_gamma  74.72067
_cell_volume       328.14012
_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 0.50000 1.00000
  La2 La 0.78999 0.21001 0.21001 1.00000
  La3 La 0.21001 0.78999 0.78999 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 1.00000 0.79636 0.20364 1.00000
  In3 In 0.00000 0.20364 0.79636 1.00000
  Au1 Au 0.63763 0.07045 0.65430 1.00000
  Au2 Au 0.36237 0.92955 0.34570 1.00000
  Au3 Au 0.63763 0.65430 0.07045 1.00000
  Au4 Au 0.36237 0.34570 0.92955 1.00000
  Au5 Au 0.83725 0.80158 0.52393 1.00000
  Au6 Au 0.16275 0.19842 0.47607 1.00000
  Au7 Au 0.83725 0.52393 0.80158 1.00000
  Au8 Au 0.16275 0.47607 0.19842 1.00000
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