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Sr2Li5Cd4

Alexandria ALEX

Alex-ID: agm003364409 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Li5Cd4
Alex-ID
agm003364409
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.47
ų
Cell a
5.8112
Å
Cell b
8.0848
Å
Cell c
7.5380
Å
α angle
71.63
°
β angle
67.33
°
γ angle
68.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li5Cd4
Sr
2.00 · 18.2%
Li
5.00 · 45.5%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-18.2670
eV
Raw total energy
-18.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_151_spg12

Decomposition

Li2Cd Li3Cd SrCd

Computed at

2022-02-05 08:04:29.265329

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: agm003364409).

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 agm003364409
data_agm003364409
_cell_length_a     5.81121
_cell_length_b     8.08485
_cell_length_c     7.53799
_cell_angle_alpha  71.62846
_cell_angle_beta   67.32760
_cell_angle_gamma  68.93732
_cell_volume       298.46833
_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 0.29102 0.76542 0.65254 1.00000
  Sr2 Sr 0.70898 0.23458 0.34746 1.00000
  Li1 Li 0.20435 0.23981 0.84209 1.00000
  Li2 Li 0.79565 0.76019 0.15791 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.71375 0.23981 0.84209 1.00000
  Li5 Li 0.28625 0.76019 0.15791 1.00000
  Cd1 Cd 0.36974 0.06056 0.19996 1.00000
  Cd2 Cd 0.63026 0.93944 0.80004 1.00000
  Cd3 Cd 0.77477 0.54687 0.90359 1.00000
  Cd4 Cd 0.22523 0.45313 0.09641 1.00000
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