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Li3InAu3

Alexandria ALEX

Alex-ID: agm003545248 · Space group: Cmmm (#65)

Basic Information

Formula
Li3InAu3
Alex-ID
agm003545248
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.51
ų
Cell a
6.3928
Å
Cell b
6.3928
Å
Cell c
6.2068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3InAu3
Li
6.00 · 42.9%
In
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.4305
eV/atom
Corrected total energy
-42.7135
eV
Raw total energy
-42.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
3.6414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LiInAu LiAu

Computed at

2022-03-25 11:09:46.277916

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: agm003545248).

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 agm003545248
data_agm003545248
_cell_length_a     6.39283
_cell_length_b     6.39283
_cell_length_c     6.20682
_cell_angle_alpha  90.00040
_cell_angle_beta   90.00040
_cell_angle_gamma  91.95945
_cell_volume       253.51376
_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
  Li1 Li 0.74770 0.74770 0.50002 1.00000
  Li2 Li 0.25041 0.74959 0.50000 1.00000
  Li3 Li 0.74959 0.25041 0.50000 1.00000
  Li4 Li 0.23640 0.76360 0.00000 1.00000
  Li5 Li 0.76360 0.23640 0.00000 1.00000
  Li6 Li 0.25230 0.25230 0.49998 1.00000
  In1 In 0.70378 0.70378 0.00000 1.00000
  In2 In 0.29622 0.29622 1.00000 1.00000
  Au1 Au 1.00000 1.00000 0.25435 1.00000
  Au2 Au 0.99998 0.50001 0.73456 1.00000
  Au3 Au 0.50001 0.99998 0.73456 1.00000
  Au4 Au 0.00002 0.49999 0.26544 1.00000
  Au5 Au 0.49999 0.00002 0.26544 1.00000
  Au6 Au 0.00000 0.00000 0.74565 1.00000
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