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Sr3(LiCd)2

Alexandria ALEX

Alex-ID: agm008680210 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(LiCd)2
Alex-ID
agm008680210
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.25
ų
Cell a
6.4645
Å
Cell b
6.4645
Å
Cell c
7.3610
Å
α angle
75.69
°
β angle
104.31
°
γ angle
130.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LiCd)2
Sr
3.00 · 42.9%
Li
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-11.9632
eV
Raw total energy
-11.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.9916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_104_spg12

Decomposition

Li4Cd Sr2Cd

Computed at

2025-05-05 06:58:16

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: agm008680210).

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 agm008680210
data_agm008680210
_cell_length_a     6.46450
_cell_length_b     6.46450
_cell_length_c     7.36102
_cell_angle_alpha  75.69124
_cell_angle_beta   104.30876
_cell_angle_gamma  130.14276
_cell_volume       226.25196
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.35360 0.64640 0.25011 1.00000
  Sr3 Sr 0.64640 0.35360 0.74989 1.00000
  Li1 Li 0.87681 0.12319 0.53605 1.00000
  Li2 Li 0.12319 0.87681 0.46395 1.00000
  Cd1 Cd 0.34474 0.65526 0.74300 1.00000
  Cd2 Cd 0.65526 0.34474 0.25700 1.00000
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