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LiSc2Cd

Alexandria ALEX

Alex-ID: agm005803926 · Space group: C2/m (#12)

Basic Information

Formula
LiSc2Cd
Alex-ID
agm005803926
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.70
ų
Cell a
3.2915
Å
Cell b
5.5936
Å
Cell c
10.4417
Å
α angle
108.14
°
β angle
89.99
°
γ angle
107.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc2Cd
Li
2.00 · 25.0%
Sc
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-31.8312
eV
Raw total energy
-31.8312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
10.0216
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2_9198_spg12

Decomposition

Sc2Cd Li3Cd Sc

Computed at

2023-07-14 16:06:05.239168

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: agm005803926).

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 agm005803926
data_agm005803926
_cell_length_a     3.29151
_cell_length_b     5.59363
_cell_length_c     10.44169
_cell_angle_alpha  108.13512
_cell_angle_beta   89.99323
_cell_angle_gamma  107.12964
_cell_volume       173.70328
_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 0.63468 0.26877 0.96721 1.00000
  Li2 Li 0.36532 0.73123 0.03279 1.00000
  Sc1 Sc 0.15571 0.31040 0.71123 1.00000
  Sc2 Sc 0.84429 0.68960 0.28877 1.00000
  Sc3 Sc 0.61464 0.22827 0.43666 1.00000
  Sc4 Sc 0.38536 0.77173 0.56334 1.00000
  Cd1 Cd 0.08883 0.17707 0.17395 1.00000
  Cd2 Cd 0.91117 0.82293 0.82605 1.00000
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