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Cd6In8Sn

Alexandria ALEX

Alex-ID: agm072976754 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cd6In8Sn
Alex-ID
agm072976754
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
395.84
ų
Cell a
7.4860
Å
Cell b
7.4860
Å
Cell c
7.4860
Å
α angle
78.12
°
β angle
78.12
°
γ angle
78.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6In8Sn
Cd
6.00 · 40.0%
In
8.00 · 53.3%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-30.5937
eV
Raw total energy
-30.5937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1573
eV
DOS at Fermi level
6.1167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_381_spg148

Decomposition

Cd4In3 CdIn6 Sn

Computed at

2024-10-05 14:40:50.652774

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: agm072976754).

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 agm072976754
data_agm072976754
_cell_length_a     7.48595
_cell_length_b     7.48595
_cell_length_c     7.48595
_cell_angle_alpha  78.12306
_cell_angle_beta   78.12306
_cell_angle_gamma  78.12306
_cell_volume       395.84448
_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 0.80043 0.56964 0.41515 1.00000
  Cd2 Cd 0.56964 0.41515 0.80043 1.00000
  Cd3 Cd 0.41515 0.80043 0.56964 1.00000
  Cd4 Cd 0.19957 0.43036 0.58485 1.00000
  Cd5 Cd 0.43036 0.58485 0.19957 1.00000
  Cd6 Cd 0.58485 0.19957 0.43036 1.00000
  In1 In 0.76946 0.76946 0.76946 1.00000
  In2 In 0.23054 0.23054 0.23054 1.00000
  In3 In 0.16668 0.60790 0.92649 1.00000
  In4 In 0.60790 0.92649 0.16668 1.00000
  In5 In 0.92649 0.16668 0.60790 1.00000
  In6 In 0.83332 0.39210 0.07351 1.00000
  In7 In 0.39210 0.07351 0.83332 1.00000
  In8 In 0.07351 0.83332 0.39210 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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