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Cd2In(NiSn)2

Alexandria ALEX

Alex-ID: agm024042966 · Space group: R-3m (#166)

Basic Information

Formula
Cd2In(NiSn)2
Alex-ID
agm024042966
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.08
ų
Cell a
9.0819
Å
Cell b
9.0819
Å
Cell c
9.0819
Å
α angle
28.23
°
β angle
28.23
°
γ angle
28.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In(NiSn)2
Cd
2.00 · 28.6%
In
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-24.7585
eV
Raw total energy
-24.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ni3Sn4 Cd4In3 Ni6Sn5 Cd

Computed at

2025-06-26 02:00:42

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: agm024042966).

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 agm024042966
data_agm024042966
_cell_length_a     9.08189
_cell_length_b     9.08189
_cell_length_c     9.08189
_cell_angle_alpha  28.22996
_cell_angle_beta   28.22996
_cell_angle_gamma  28.22996
_cell_volume       148.07818
_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 0.39625 0.39625 0.39625 1.00000
  Cd2 Cd 0.60375 0.60375 0.60375 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.89812 0.89812 0.89812 1.00000
  Ni2 Ni 0.10188 0.10188 0.10188 1.00000
  Sn1 Sn 0.20372 0.20372 0.20372 1.00000
  Sn2 Sn 0.79628 0.79628 0.79628 1.00000
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