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LiSc4In5

Alexandria ALEX

Alex-ID: agm003646512 · Space group: P4/mmm (#123)

Basic Information

Formula
LiSc4In5
Alex-ID
agm003646512
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.29
ų
Cell a
3.3443
Å
Cell b
3.3443
Å
Cell c
19.5171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc4In5
Li
1.00 · 10.0%
Sc
4.00 · 40.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3921
eV/atom
Corrected total energy
-45.0090
eV
Raw total energy
-45.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
5.1287
Total magnetisation
1.0581
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

LiScIn2 ScIn

Computed at

2022-04-06 19:42:06.591971

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: agm003646512).

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 agm003646512
data_agm003646512
_cell_length_a     3.34431
_cell_length_b     3.34431
_cell_length_c     19.51715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.28719
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.18598 1.00000
  Sc2 Sc 0.00000 0.00000 0.39559 1.00000
  Sc3 Sc 0.00000 0.00000 0.60441 1.00000
  Sc4 Sc 0.00000 0.00000 0.81402 1.00000
  In1 In 0.50000 0.50000 0.08294 1.00000
  In2 In 0.50000 0.50000 0.29072 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.70928 1.00000
  In5 In 0.50000 0.50000 0.91706 1.00000
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