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Li4Ac3In4

Alexandria ALEX

Alex-ID: agm005696927 · Space group: Immm (#71)

Basic Information

Formula
Li4Ac3In4
Alex-ID
agm005696927
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
305.42
ų
Cell a
5.1088
Å
Cell b
7.4084
Å
Cell c
9.2392
Å
α angle
113.64
°
β angle
106.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac3In4
Li
4.00 · 36.4%
Ac
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.2987
eV/atom
Corrected total energy
-34.3446
eV
Raw total energy
-34.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0942
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B4C4_102_spg71

Decomposition

Li13In5 LiAcIn2 LiAcIn

Computed at

2023-06-29 20:39:36.874729

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: agm005696927).

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 agm005696927
data_agm005696927
_cell_length_a     5.10881
_cell_length_b     7.40841
_cell_length_c     9.23921
_cell_angle_alpha  113.63585
_cell_angle_beta   106.04990
_cell_angle_gamma  90.00000
_cell_volume       305.41621
_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 0.33018 0.14153 0.66037 1.00000
  Li2 Li 0.66982 0.48116 0.33963 1.00000
  Li3 Li 0.66982 0.85847 0.33963 1.00000
  Li4 Li 0.33018 0.51884 0.66037 1.00000
  Ac1 Ac 0.13297 0.13297 0.26593 1.00000
  Ac2 Ac 0.86703 0.86703 0.73407 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  In1 In 0.21289 0.71289 0.42578 1.00000
  In2 In 0.78711 0.28711 0.57422 1.00000
  In3 In 0.50000 0.80493 1.00000 1.00000
  In4 In 0.50000 0.19507 0.00000 1.00000
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