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Li4Ac3In2

Alexandria ALEX

Alex-ID: agm003339907 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ac3In2
Alex-ID
agm003339907
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.84
ų
Cell a
4.9745
Å
Cell b
6.3211
Å
Cell c
9.3881
Å
α angle
104.70
°
β angle
90.00
°
γ angle
113.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac3In2
Li
4.00 · 44.4%
Ac
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-27.0761
eV
Raw total energy
-27.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_405_spg2

Decomposition

Li13In3 LiAcIn Ac

Computed at

2022-01-29 20:25:57.959240

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: agm003339907).

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 agm003339907
data_agm003339907
_cell_length_a     4.97448
_cell_length_b     6.32106
_cell_length_c     9.38813
_cell_angle_alpha  104.70179
_cell_angle_beta   90.00000
_cell_angle_gamma  113.17149
_cell_volume       260.84103
_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 0.71941 0.43882 0.06206 1.00000
  Li2 Li 0.10295 0.20590 0.65418 1.00000
  Li3 Li 0.89705 0.79410 0.34582 1.00000
  Li4 Li 0.28059 0.56118 0.93794 1.00000
  Ac1 Ac 0.39608 0.79215 0.63505 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.60392 0.20785 0.36495 1.00000
  In1 In 0.28776 0.57552 0.24185 1.00000
  In2 In 0.71224 0.42448 0.75815 1.00000
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