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Li4Ac2InAu3

Alexandria ALEX

Alex-ID: agm004535482 · Space group: P-4m2 (#115)

Basic Information

Formula
Li4Ac2InAu3
Alex-ID
agm004535482
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
226.44
ų
Cell a
4.3993
Å
Cell b
4.3993
Å
Cell c
11.7001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac2InAu3
Li
4.00 · 40.0%
Ac
2.00 · 20.0%
In
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-33.5982
eV
Raw total energy
-33.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
5.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Li13In5 Li4AcAu2 LiAc3In3Au2 Li2AcAu2

Computed at

2022-06-21 07:38:31.863120

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: agm004535482).

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 agm004535482
data_agm004535482
_cell_length_a     4.39927
_cell_length_b     4.39927
_cell_length_c     11.70014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.44003
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.63178 1.00000
  Li4 Li 0.00000 0.50000 0.36822 1.00000
  Ac1 Ac 0.50000 0.00000 0.25041 1.00000
  Ac2 Ac 0.00000 0.50000 0.74959 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.85829 1.00000
  Au3 Au 0.00000 0.50000 0.14171 1.00000
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