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Li4InAu3

Alexandria ALEX

Alex-ID: agm005992289 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Li4InAu3
Alex-ID
agm005992289
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
260.31
ų
Cell a
4.7540
Å
Cell b
5.8245
Å
Cell c
9.4009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4InAu3
In
2.00 · 12.5%
Au
6.00 · 37.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.4812
eV/atom
Corrected total energy
-48.2140
eV
Raw total energy
-48.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0799
eV
DOS at Fermi level
5.3130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

Li2InAu LiAu

Computed at

2023-09-28 20:46:49.871145

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: agm005992289).

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 agm005992289
data_agm005992289
_cell_length_a     4.75401
_cell_length_b     5.82447
_cell_length_c     9.40094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.30785
_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
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.57349 0.00000 0.75000 1.00000
  Au4 Au 0.42651 0.00000 0.25000 1.00000
  Au5 Au 0.56238 0.50000 0.75000 1.00000
  Au6 Au 0.43762 0.50000 0.25000 1.00000
  Li1 Li 0.50000 0.76461 0.00000 1.00000
  Li2 Li 0.50000 0.76461 0.50000 1.00000
  Li3 Li 0.50000 0.23539 0.00000 1.00000
  Li4 Li 0.50000 0.23539 0.50000 1.00000
  Li5 Li 0.07555 0.76428 0.75000 1.00000
  Li6 Li 0.92445 0.76428 0.25000 1.00000
  Li7 Li 0.92445 0.23572 0.25000 1.00000
  Li8 Li 0.07555 0.23572 0.75000 1.00000
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