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Sr2Li5Cd4

Alexandria ALEX

Alex-ID: agm005662935 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Li5Cd4
Alex-ID
agm005662935
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
278.93
ų
Cell a
5.9729
Å
Cell b
5.9729
Å
Cell c
9.3522
Å
α angle
99.85
°
β angle
99.85
°
γ angle
117.65
°

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
0.0395
eV/atom
Formation energy
-0.1985
eV/atom
Corrected total energy
-18.8261
eV
Raw total energy
-18.8261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Li2Cd Li3Cd SrCd

Computed at

2023-06-22 01:37:10.862318

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: agm005662935).

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 agm005662935
data_agm005662935
_cell_length_a     5.97287
_cell_length_b     5.97287
_cell_length_c     9.35219
_cell_angle_alpha  99.85491
_cell_angle_beta   99.85491
_cell_angle_gamma  117.64697
_cell_volume       278.92689
_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 0.85829 0.85829 0.71659 1.00000
  Sr2 Sr 0.14171 0.14171 0.28341 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.75000 0.25000 0.50000 1.00000
  Li5 Li 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.47353 0.78605 0.25959 1.00000
  Cd2 Cd 0.52647 0.21395 0.74041 1.00000
  Cd3 Cd 0.21395 0.52647 0.74041 1.00000
  Cd4 Cd 0.78605 0.47353 0.25959 1.00000
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