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Li5Sc

Alexandria ALEX

Alex-ID: agm005444635 · Space group: Cm (#8)

Basic Information

Formula
Li5Sc
Alex-ID
agm005444635
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.31
ų
Cell a
5.8307
Å
Cell b
5.8307
Å
Cell c
7.6069
Å
α angle
72.12
°
β angle
72.12
°
γ angle
30.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Sc
Li
5.00 · 83.3%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-15.2192
eV
Raw total energy
-15.2192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
2.8929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Sc Li

Computed at

2023-03-21 10:04:07.604447

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: agm005444635).

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 agm005444635
data_agm005444635
_cell_length_a     5.83068
_cell_length_b     5.83068
_cell_length_c     7.60693
_cell_angle_alpha  72.11988
_cell_angle_beta   72.11988
_cell_angle_gamma  30.19328
_cell_volume       123.30932
_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 0.00472 0.00472 0.02681 1.00000
  Li2 Li 0.32387 0.32387 0.34403 1.00000
  Li3 Li 0.64510 0.64510 0.68472 1.00000
  Li4 Li 0.61948 0.61948 0.27060 1.00000
  Li5 Li 0.94613 0.94613 0.57891 1.00000
  Sc1 Sc 0.29403 0.29403 0.92826 1.00000
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