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Li2Sc(ZnCd)2

Alexandria ALEX

Alex-ID: agm024678504 · Space group: R-3m (#166)

Basic Information

Formula
Li2Sc(ZnCd)2
Alex-ID
agm024678504
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.02
ų
Cell a
4.6160
Å
Cell b
4.6160
Å
Cell c
7.2280
Å
α angle
71.52
°
β angle
108.48
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sc(ZnCd)2
Li
2.00 · 28.6%
Sc
1.00 · 14.3%
Zn
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-16.2762
eV
Raw total energy
-16.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

ScZn2 LiCd

Computed at

2025-05-19 10:21:33

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: agm024678504).

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 agm024678504
data_agm024678504
_cell_length_a     4.61604
_cell_length_b     4.61604
_cell_length_c     7.22801
_cell_angle_alpha  71.51635
_cell_angle_beta   108.48365
_cell_angle_gamma  120.08585
_cell_volume       124.02158
_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 0.15277 0.84723 0.45860 1.00000
  Li2 Li 0.84723 0.15277 0.54140 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.71854 0.28146 0.15667 1.00000
  Zn2 Zn 0.28146 0.71854 0.84333 1.00000
  Cd1 Cd 0.57489 0.42511 0.72390 1.00000
  Cd2 Cd 0.42511 0.57489 0.27610 1.00000
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