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Sr(CdSn)2

Alexandria ALEX

Alex-ID: agm014950337 · Space group: C2/m (#12)

Basic Information

Formula
Sr(CdSn)2
Alex-ID
agm014950337
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.63
ų
Cell a
5.0466
Å
Cell b
5.0466
Å
Cell c
7.0019
Å
α angle
76.28
°
β angle
103.72
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CdSn)2
Sr
1.00 · 20.0%
Cd
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-13.0875
eV
Raw total energy
-13.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
0.7854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Sr3(CdSn)4 Sn Cd

Computed at

2025-04-16 18:13:04

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: agm014950337).

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 agm014950337
data_agm014950337
_cell_length_a     5.04656
_cell_length_b     5.04656
_cell_length_c     7.00189
_cell_angle_alpha  76.27580
_cell_angle_beta   103.72420
_cell_angle_gamma  120.61935
_cell_volume       147.62532
_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 0.50000 1.00000
  Cd1 Cd 0.73725 0.26275 0.83099 1.00000
  Cd2 Cd 0.26275 0.73725 0.16901 1.00000
  Sn1 Sn 0.39432 0.60568 0.78554 1.00000
  Sn2 Sn 0.60568 0.39432 0.21446 1.00000
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