Navigation

HEAS Data Platform · Materials Science Database

LiAc3In2

Alexandria ALEX

Alex-ID: agm005677474 · Space group: P-3m1 (#164)

Basic Information

Formula
LiAc3In2
Alex-ID
agm005677474
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
410.44
ų
Cell a
5.7856
Å
Cell b
5.7856
Å
Cell c
14.1583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc3In2
Li
2.00 · 16.7%
Ac
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-42.8743
eV
Raw total energy
-42.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ac5In3 LiAcIn Ac

Computed at

2023-08-22 10:59:46.205327

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: agm005677474).

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 agm005677474
data_agm005677474
_cell_length_a     5.78564
_cell_length_b     5.78564
_cell_length_c     14.15835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       410.43583
_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 0.33333 0.66667 0.67026 1.00000
  Li2 Li 0.66667 0.33333 0.32974 1.00000
  Ac1 Ac 0.33333 0.66667 0.41831 1.00000
  Ac2 Ac 0.66667 0.33333 0.08183 1.00000
  Ac3 Ac 0.00000 0.00000 0.75136 1.00000
  Ac4 Ac 0.00000 0.00000 0.24864 1.00000
  Ac5 Ac 0.33333 0.66667 0.91817 1.00000
  Ac6 Ac 0.66667 0.33333 0.58169 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.17486 1.00000
  In3 In 0.66667 0.33333 0.82514 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
Get direct link