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LiSc5In6

Alexandria ALEX

Alex-ID: agm006107293 · Space group: Immm (#71)

Basic Information

Formula
LiSc5In6
Alex-ID
agm006107293
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.68
ų
Cell a
4.5541
Å
Cell b
8.3909
Å
Cell c
8.3909
Å
α angle
109.91
°
β angle
105.75
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc5In6
Sc
5.00 · 41.7%
In
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.3916
eV/atom
Corrected total energy
-54.8886
eV
Raw total energy
-54.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.7218
Total magnetisation
0.9566
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LiScIn2 ScIn

Computed at

2023-09-01 12:45:28.807247

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: agm006107293).

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 agm006107293
data_agm006107293
_cell_length_a     4.55415
_cell_length_b     8.39094
_cell_length_c     8.39095
_cell_angle_alpha  109.90734
_cell_angle_beta   105.74929
_cell_angle_gamma  105.74929
_cell_volume       265.68206
_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
  Sc1 Sc 0.50000 0.16274 0.83726 1.00000
  Sc2 Sc 0.00000 0.33410 0.66590 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 1.00000 0.66590 0.33410 1.00000
  Sc5 Sc 0.50000 0.83726 0.16274 1.00000
  In1 In 0.24784 0.08160 0.41421 1.00000
  In2 In 0.75216 0.58579 0.91840 1.00000
  In3 In 0.74524 0.24579 0.24579 1.00000
  In4 In 0.25476 0.75421 0.75421 1.00000
  In5 In 0.24784 0.41421 0.08160 1.00000
  In6 In 0.75216 0.91840 0.58579 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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