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Cd(Ag3Sn)2

Alexandria ALEX

Alex-ID: agm005652683 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Cd(Ag3Sn)2
Alex-ID
agm005652683
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
355.44
ų
Cell a
4.4172
Å
Cell b
8.9704
Å
Cell c
8.9704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Ag3Sn)2
Cd
2.00 · 11.1%
Ag
12.00 · 66.7%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-51.8078
eV
Raw total energy
-51.8078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.9644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Ag3Sn CdAg3 Sn

Computed at

2023-07-06 09:30:57.125481

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: agm005652683).

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 agm005652683
data_agm005652683
_cell_length_a     4.41716
_cell_length_b     8.97041
_cell_length_c     8.97038
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00099
_cell_angle_gamma  89.99999
_cell_volume       355.43969
_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
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 1.00000 0.00333 0.16340 1.00000
  Ag2 Ag 0.00009 0.66340 0.50345 1.00000
  Ag3 Ag 0.00010 0.66349 0.83665 1.00000
  Ag4 Ag 0.49990 0.16349 0.66335 1.00000
  Ag5 Ag 0.49991 0.16340 0.99655 1.00000
  Ag6 Ag 0.50000 0.50333 0.33660 1.00000
  Ag7 Ag 0.00000 0.99667 0.83660 1.00000
  Ag8 Ag 0.99991 0.33660 0.49655 1.00000
  Ag9 Ag 0.99990 0.33651 0.16335 1.00000
  Ag10 Ag 0.50010 0.83651 0.33665 1.00000
  Ag11 Ag 0.50009 0.83660 0.00345 1.00000
  Ag12 Ag 0.50000 0.49667 0.66340 1.00000
  Sn1 Sn 0.99992 0.32530 0.82518 1.00000
  Sn2 Sn 0.50008 0.82530 0.67482 1.00000
  Sn3 Sn 0.49992 0.17470 0.32518 1.00000
  Sn4 Sn 0.00008 0.67470 0.17482 1.00000
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