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Cd2In2Sn5

Alexandria ALEX

Alex-ID: agm010012293 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd2In2Sn5
Alex-ID
agm010012293
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.65
ų
Cell a
5.4577
Å
Cell b
6.1704
Å
Cell c
7.7558
Å
α angle
109.85
°
β angle
102.60
°
γ angle
84.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In2Sn5
Cd
2.00 · 22.2%
In
2.00 · 22.2%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-26.8975
eV
Raw total energy
-26.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
3.0877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_367_spg12

Decomposition

Cd4In3 CdIn6 Sn

Computed at

2024-03-03 07:15:04.571435

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: agm010012293).

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 agm010012293
data_agm010012293
_cell_length_a     5.45768
_cell_length_b     6.17037
_cell_length_c     7.75575
_cell_angle_alpha  109.85169
_cell_angle_beta   102.60272
_cell_angle_gamma  84.27669
_cell_volume       239.64916
_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 0.33865 0.66522 0.66715 1.00000
  Cd2 Cd 0.66135 0.33478 0.33285 1.00000
  In1 In 0.44447 0.22092 0.89079 1.00000
  In2 In 0.55553 0.77908 0.10921 1.00000
  Sn1 Sn 0.21679 0.11433 0.44458 1.00000
  Sn2 Sn 0.78321 0.88567 0.55542 1.00000
  Sn3 Sn 0.10798 0.55102 0.22566 1.00000
  Sn4 Sn 0.89202 0.44898 0.77434 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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