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Li3Ac3In8

Alexandria ALEX

Alex-ID: agm005684388 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ac3In8
Alex-ID
agm005684388
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.31
ų
Cell a
4.8994
Å
Cell b
9.3374
Å
Cell c
9.3208
Å
α angle
69.89
°
β angle
74.76
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac3In8
Li
3.00 · 21.4%
Ac
3.00 · 21.4%
In
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-45.4420
eV
Raw total energy
-45.4420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0790
eV
DOS at Fermi level
6.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

LiAcIn2 Li2(AcIn3)3 Li3In2

Computed at

2023-06-29 10:29:00.679773

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: agm005684388).

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 agm005684388
data_agm005684388
_cell_length_a     4.89936
_cell_length_b     9.33737
_cell_length_c     9.32080
_cell_angle_alpha  69.89302
_cell_angle_beta   74.76262
_cell_angle_gamma  74.79032
_cell_volume       379.30979
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.66293 0.69062 0.98352 1.00000
  Li3 Li 0.33707 0.30938 0.01648 1.00000
  Ac1 Ac 0.30095 0.70021 0.69790 1.00000
  Ac2 Ac 0.69905 0.29979 0.30210 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.14494 0.13791 0.57221 1.00000
  In2 In 0.85506 0.86209 0.42779 1.00000
  In3 In 0.85625 0.41695 0.87055 1.00000
  In4 In 0.14375 0.58305 0.12945 1.00000
  In5 In 0.50584 0.68832 0.30001 1.00000
  In6 In 0.49416 0.31168 0.69999 1.00000
  In7 In 0.35069 0.03619 0.26243 1.00000
  In8 In 0.64931 0.96381 0.73757 1.00000
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