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CdSn5Sb4

Alexandria ALEX

Alex-ID: agm006089229 · Space group: I4/mmm (#139)

Basic Information

Formula
CdSn5Sb4
Alex-ID
agm006089229
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.99
ų
Cell a
4.3684
Å
Cell b
4.3684
Å
Cell c
15.7123
Å
α angle
97.99
°
β angle
97.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn5Sb4
Cd
1.00 · 10.0%
Sn
5.00 · 50.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-37.0740
eV
Raw total energy
-37.0740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
5.8765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Sn4Sb3 CdSnSb2 Sn

Computed at

2023-10-10 19:58:17

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: agm006089229).

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 agm006089229
data_agm006089229
_cell_length_a     4.36843
_cell_length_b     4.36843
_cell_length_c     15.71232
_cell_angle_alpha  97.99074
_cell_angle_beta   97.99074
_cell_angle_gamma  89.99999
_cell_volume       293.98949
_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
  Sn1 Sn 0.10152 0.10152 0.20304 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.89848 0.89848 0.79696 1.00000
  Sn4 Sn 0.30011 0.30011 0.60022 1.00000
  Sn5 Sn 0.69989 0.69989 0.39978 1.00000
  Sb1 Sb 0.40039 0.40039 0.80079 1.00000
  Sb2 Sb 0.80003 0.80003 0.60006 1.00000
  Sb3 Sb 0.19997 0.19997 0.39994 1.00000
  Sb4 Sb 0.59961 0.59961 0.19921 1.00000
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