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Li2(AcIn3)3

Alexandria ALEX

Alex-ID: agm005606007 · Space group: Immm (#71)

Basic Information

Formula
Li2(AcIn3)3
Alex-ID
agm005606007
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.61
ų
Cell a
4.8766
Å
Cell b
9.3577
Å
Cell c
9.3577
Å
α angle
72.60
°
β angle
74.90
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(AcIn3)3
Li
2.00 · 14.3%
Ac
3.00 · 21.4%
In
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3868
eV/atom
Corrected total energy
-46.4943
eV
Raw total energy
-46.4943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
7.4291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Li2(AcIn3)3

Computed at

2023-06-14 06:37:46.624940

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: agm005606007).

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 agm005606007
data_agm005606007
_cell_length_a     4.87664
_cell_length_b     9.35771
_cell_length_c     9.35771
_cell_angle_alpha  72.60493
_cell_angle_beta   74.89622
_cell_angle_gamma  74.89622
_cell_volume       385.61408
_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 0.29237 0.70763 1.00000
  Li2 Li 0.50000 0.70763 0.29237 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.68834 0.31166 0.31166 1.00000
  Ac3 Ac 0.31166 0.68834 0.68834 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.66066 0.97240 0.70627 1.00000
  In3 In 0.33934 0.02760 0.29373 1.00000
  In4 In 0.66066 0.70627 0.97240 1.00000
  In5 In 0.33934 0.29373 0.02760 1.00000
  In6 In 0.86670 0.85587 0.41073 1.00000
  In7 In 0.13330 0.14413 0.58927 1.00000
  In8 In 0.86670 0.41073 0.85587 1.00000
  In9 In 0.13330 0.58927 0.14413 1.00000
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