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Cd2In3Sn4

Alexandria ALEX

Alex-ID: agm005663518 · Space group: C2/c (#15)

Basic Information

Formula
Cd2In3Sn4
Alex-ID
agm005663518
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
497.90
ų
Cell a
9.0317
Å
Cell b
7.0725
Å
Cell c
9.0317
Å
α angle
90.19
°
β angle
120.34
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In3Sn4
Cd
4.00 · 22.2%
In
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-50.8001
eV
Raw total energy
-50.8001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_779_spg15

Decomposition

Cd4In3 CdIn6 Sn

Computed at

2023-06-27 02:10:55.598460

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: agm005663518).

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 agm005663518
data_agm005663518
_cell_length_a     9.03166
_cell_length_b     7.07249
_cell_length_c     9.03166
_cell_angle_alpha  90.19111
_cell_angle_beta   120.33782
_cell_angle_gamma  89.80890
_cell_volume       497.90442
_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 0.00442 0.29470 0.54904 1.00000
  Cd2 Cd 0.54904 0.20530 0.00442 1.00000
  Cd3 Cd 0.99558 0.70530 0.45096 1.00000
  Cd4 Cd 0.45096 0.79470 0.99558 1.00000
  In1 In 0.96929 0.03326 0.22079 1.00000
  In2 In 0.22079 0.46674 0.96929 1.00000
  In3 In 0.03071 0.96674 0.77921 1.00000
  In4 In 0.77921 0.53326 0.03071 1.00000
  In5 In 0.56347 0.25000 0.56347 1.00000
  In6 In 0.43653 0.75000 0.43653 1.00000
  Sn1 Sn 0.15454 0.42835 0.27843 1.00000
  Sn2 Sn 0.27843 0.07165 0.15454 1.00000
  Sn3 Sn 0.84546 0.57165 0.72157 1.00000
  Sn4 Sn 0.72157 0.92835 0.84546 1.00000
  Sn5 Sn 0.69840 0.00510 0.35877 1.00000
  Sn6 Sn 0.35877 0.49490 0.69840 1.00000
  Sn7 Sn 0.30160 0.99490 0.64123 1.00000
  Sn8 Sn 0.64123 0.50510 0.30160 1.00000
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