Navigation

HEAS Data Platform · Materials Science Database

LiSc5Cd6

Alexandria ALEX

Alex-ID: agm089222052 · Space group: P-3m1 (#164)

Basic Information

Formula
LiSc5Cd6
Alex-ID
agm089222052
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
260.07
ų
Cell a
4.9681
Å
Cell b
4.9681
Å
Cell c
12.1669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc5Cd6
Li
1.00 · 8.3%
Sc
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-42.3895
eV
Raw total energy
-42.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6212
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_544_spg164

Decomposition

Li3ScCd4 ScCd

Computed at

2025-03-16 07:33:00

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: agm089222052).

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 agm089222052
data_agm089222052
_cell_length_a     4.96814
_cell_length_b     4.96814
_cell_length_c     12.16686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.07372
_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 0.33333 0.66667 0.66837 1.00000
  Sc2 Sc 0.66667 0.33333 0.33163 1.00000
  Sc3 Sc 0.33333 0.66667 0.16637 1.00000
  Sc4 Sc 0.66667 0.33333 0.83363 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.75479 1.00000
  Cd2 Cd 0.00000 0.00000 0.24521 1.00000
  Cd3 Cd 0.33333 0.66667 0.41736 1.00000
  Cd4 Cd 0.66667 0.33333 0.58264 1.00000
  Cd5 Cd 0.33333 0.66667 0.91959 1.00000
  Cd6 Cd 0.66667 0.33333 0.08041 1.00000
Get direct link