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Cd5Sn

Alexandria ALEX

Alex-ID: agm024689179 · Space group: P-1 (#2)

Basic Information

Formula
Cd5Sn
Alex-ID
agm024689179
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.69
ų
Cell a
5.6654
Å
Cell b
6.4318
Å
Cell c
10.0070
Å
α angle
78.34
°
β angle
96.77
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Sn
Cd
10.00 · 83.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-16.5077
eV
Raw total energy
-16.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
3.5716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1721_spg15

Decomposition

Sn Cd

Computed at

2025-05-15 19:59:27

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: agm024689179).

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 agm024689179
data_agm024689179
_cell_length_a     5.66535
_cell_length_b     6.43178
_cell_length_c     10.00696
_cell_angle_alpha  78.33859
_cell_angle_beta   96.76658
_cell_angle_gamma  59.40847
_cell_volume       296.68707
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.07423 0.04262 0.66503 1.00000
  Cd3 Cd 0.92577 0.95738 0.33497 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  Cd5 Cd 0.60933 0.53066 0.79662 1.00000
  Cd6 Cd 0.58949 0.03735 0.72751 1.00000
  Cd7 Cd 0.98644 0.61558 0.61933 1.00000
  Cd8 Cd 0.39067 0.46934 0.20338 1.00000
  Cd9 Cd 0.01356 0.38442 0.38067 1.00000
  Cd10 Cd 0.41051 0.96265 0.27249 1.00000
  Sn1 Sn 0.27260 0.30901 0.94242 1.00000
  Sn2 Sn 0.72740 0.69099 0.05758 1.00000
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