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Sr(LiCd)2

Alexandria ALEX

Alex-ID: agm003387883 · Space group: Fddd (#70)

Basic Information

Formula
Sr(LiCd)2
Alex-ID
agm003387883
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
263.36
ų
Cell a
5.7373
Å
Cell b
6.2555
Å
Cell c
8.7067
Å
α angle
81.34
°
β angle
70.96
°
γ angle
63.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(LiCd)2
Sr
2.00 · 20.0%
Li
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.1715
eV/atom
Corrected total energy
-16.4435
eV
Raw total energy
-16.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
4.5728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_392_spg70

Decomposition

Li2Cd SrCd

Computed at

2022-02-11 02:27:45.675495

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: agm003387883).

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 agm003387883
data_agm003387883
_cell_length_a     5.73731
_cell_length_b     6.25553
_cell_length_c     8.70671
_cell_angle_alpha  81.34027
_cell_angle_beta   70.96225
_cell_angle_gamma  63.06952
_cell_volume       263.35646
_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
  Sr1 Sr 0.87391 0.75033 0.24982 1.00000
  Sr2 Sr 0.12608 0.24966 0.75018 1.00000
  Li1 Li 0.48501 0.75027 0.02764 1.00000
  Li2 Li 0.73729 0.24941 0.52759 1.00000
  Li3 Li 0.51499 0.24973 0.97236 1.00000
  Li4 Li 0.26271 0.75059 0.47242 1.00000
  Cd1 Cd 0.56397 0.36859 0.25105 1.00000
  Cd2 Cd 0.81668 0.86762 0.75063 1.00000
  Cd3 Cd 0.18331 0.13238 0.24938 1.00000
  Cd4 Cd 0.43603 0.63141 0.74895 1.00000
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