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Li2AcInAu5

Alexandria ALEX

Alex-ID: agm005172019 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2AcInAu5
Alex-ID
agm005172019
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.85
ų
Cell a
4.9474
Å
Cell b
4.9474
Å
Cell c
7.6336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcInAu5
Li
2.00 · 22.2%
Ac
1.00 · 11.1%
In
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.4495
eV/atom
Corrected total energy
-31.1384
eV
Raw total energy
-31.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

LiInAu2 AcAu3 LiAu Ac(InAu)2

Computed at

2023-01-08 08:34:21.741828

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: agm005172019).

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 agm005172019
data_agm005172019
_cell_length_a     4.94743
_cell_length_b     4.94743
_cell_length_c     7.63357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.84722
_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 0.16370 1.00000
  Li2 Li 0.50000 0.50000 0.83630 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.21420 1.00000
  Au2 Au 0.50000 0.00000 0.21420 1.00000
  Au3 Au 0.00000 0.50000 0.78580 1.00000
  Au4 Au 0.50000 0.00000 0.78580 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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