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Cd6Ag2Sn

Alexandria ALEX

Alex-ID: agm005673148 · Space group: C2/m (#12)

Basic Information

Formula
Cd6Ag2Sn
Alex-ID
agm005673148
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.72
ų
Cell a
4.3298
Å
Cell b
6.8435
Å
Cell c
7.1493
Å
α angle
102.38
°
β angle
107.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ag2Sn
Cd
6.00 · 66.7%
Ag
2.00 · 22.2%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-15.0383
eV
Raw total energy
-15.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
2.5573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

Cd2Ag Cd Sn

Computed at

2023-07-06 09:20:30.263012

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: agm005673148).

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 agm005673148
data_agm005673148
_cell_length_a     4.32981
_cell_length_b     6.84352
_cell_length_c     7.14931
_cell_angle_alpha  102.38205
_cell_angle_beta   107.62666
_cell_angle_gamma  90.00000
_cell_volume       196.71957
_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 0.39764 0.85002 0.79528 1.00000
  Cd2 Cd 0.60236 0.14998 0.20472 1.00000
  Cd3 Cd 0.72679 0.83707 0.45357 1.00000
  Cd4 Cd 0.16996 0.50777 0.33993 1.00000
  Cd5 Cd 0.27321 0.16293 0.54643 1.00000
  Cd6 Cd 0.83004 0.49223 0.66007 1.00000
  Ag1 Ag 0.93770 0.15794 0.87539 1.00000
  Ag2 Ag 0.06230 0.84206 0.12461 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
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