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Cd4InSn4

Alexandria ALEX

Alex-ID: agm006028064 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4InSn4
Alex-ID
agm006028064
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.59
ų
Cell a
4.4650
Å
Cell b
7.5400
Å
Cell c
7.5400
Å
α angle
84.97
°
β angle
72.78
°
γ angle
72.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4InSn4
Cd
4.00 · 44.4%
In
1.00 · 11.1%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-21.9387
eV
Raw total energy
-21.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Cd4In3 Cd Sn

Computed at

2023-08-10 21:25:35.521991

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: agm006028064).

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 agm006028064
data_agm006028064
_cell_length_a     4.46501
_cell_length_b     7.54005
_cell_length_c     7.54005
_cell_angle_alpha  84.97060
_cell_angle_beta   72.77733
_cell_angle_gamma  72.77733
_cell_volume       231.59211
_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 0.49993 0.15730 0.34284 1.00000
  Cd2 Cd 0.50007 0.84270 0.65716 1.00000
  Cd3 Cd 0.15723 0.84284 0.34270 1.00000
  Cd4 Cd 0.84277 0.15716 0.65730 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.17072 0.15898 0.99957 1.00000
  Sn2 Sn 0.82928 0.84102 0.00043 1.00000
  Sn3 Sn 0.82971 0.49957 0.34102 1.00000
  Sn4 Sn 0.17029 0.50043 0.65898 1.00000
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