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Cd3In10Sn3

Alexandria ALEX

Alex-ID: agm005668674 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Cd3In10Sn3
Alex-ID
agm005668674
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
439.99
ų
Cell a
6.2262
Å
Cell b
9.0332
Å
Cell c
9.0332
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3In10Sn3
Cd
3.00 · 18.8%
In
10.00 · 62.5%
Sn
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-41.1381
eV
Raw total energy
-41.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.8421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Cd4In3 CdIn6 Sn

Computed at

2023-06-19 14:38:58.953983

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: agm005668674).

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 agm005668674
data_agm005668674
_cell_length_a     6.22620
_cell_length_b     9.03323
_cell_length_c     9.03323
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.98641
_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 1.00000 0.39401 1.00000
  Cd2 Cd 0.50000 0.39401 1.00000 1.00000
  Cd3 Cd 0.50000 0.60599 0.60599 1.00000
  In1 In 0.25610 0.66667 0.33333 1.00000
  In2 In 0.25610 0.33333 0.66667 1.00000
  In3 In 0.74390 0.33333 0.66667 1.00000
  In4 In 0.74390 0.66667 0.33333 1.00000
  In5 In 0.50000 0.00000 0.76546 1.00000
  In6 In 0.50000 0.76546 0.00000 1.00000
  In7 In 0.50000 0.23454 0.23454 1.00000
  In8 In 0.00000 1.00000 0.21924 1.00000
  In9 In 0.00000 0.21924 1.00000 1.00000
  In10 In 0.00000 0.78076 0.78076 1.00000
  Sn1 Sn 0.00000 1.00000 0.58442 1.00000
  Sn2 Sn 0.00000 0.58442 1.00000 1.00000
  Sn3 Sn 0.00000 0.41558 0.41558 1.00000
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