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LiSc

Alexandria ALEX

Alex-ID: agm004464697 · Space group: P4_2/mnm (#136)

Basic Information

Formula
LiSc
Alex-ID
agm004464697
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
173.04
ų
Cell a
5.5967
Å
Cell b
5.5967
Å
Cell c
5.5242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc
Li
4.00 · 50.0%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4403
eV/atom
Formation energy
0.4403
eV/atom
Corrected total energy
-29.4593
eV
Raw total energy
-29.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.1866
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2133_spg14

Decomposition

Sc Li

Computed at

2022-05-30 08:22:11.404088

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: agm004464697).

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 agm004464697
data_agm004464697
_cell_length_a     5.59672
_cell_length_b     5.59672
_cell_length_c     5.52422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.03666
_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 0.32497 0.67503 0.00000 1.00000
  Li2 Li 0.82497 0.82497 0.50000 1.00000
  Li3 Li 0.17503 0.17503 0.50000 1.00000
  Li4 Li 0.67503 0.32497 0.00000 1.00000
  Sc1 Sc 0.19277 0.19277 0.00000 1.00000
  Sc2 Sc 0.69277 0.30723 0.50000 1.00000
  Sc3 Sc 0.30723 0.69277 0.50000 1.00000
  Sc4 Sc 0.80723 0.80723 0.00000 1.00000
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