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Sr2Li6Cd

Alexandria ALEX

Alex-ID: agm005665093 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Li6Cd
Alex-ID
agm005665093
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.32
ų
Cell a
6.5722
Å
Cell b
6.3947
Å
Cell c
6.8343
Å
α angle
81.06
°
β angle
90.00
°
γ angle
120.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li6Cd
Sr
2.00 · 22.2%
Li
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.0590
eV/atom
Corrected total energy
-16.3169
eV
Raw total energy
-16.3169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0937
eV
DOS at Fermi level
4.8288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Li7Cd Sr2Cd Sr

Computed at

2023-07-08 13:08:46.447516

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: agm005665093).

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 agm005665093
data_agm005665093
_cell_length_a     6.57220
_cell_length_b     6.39469
_cell_length_c     6.83429
_cell_angle_alpha  81.05868
_cell_angle_beta   90.00000
_cell_angle_gamma  120.92260
_cell_volume       242.32243
_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 0.65619 0.31238 0.13170 1.00000
  Sr2 Sr 0.34381 0.68762 0.86830 1.00000
  Li1 Li 0.85975 0.24571 0.65202 1.00000
  Li2 Li 0.88054 0.76107 0.67154 1.00000
  Li3 Li 0.38595 0.24571 0.65202 1.00000
  Li4 Li 0.14025 0.75429 0.34798 1.00000
  Li5 Li 0.11946 0.23893 0.32846 1.00000
  Li6 Li 0.61405 0.75429 0.34798 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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