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HEAS Data Platform · Materials Science Database

CaIn2(NiSn)4

Alexandria ALEX

Alex-ID: agm020078478 · Space group: I-42m (#121)

Basic Information

Formula
CaIn2(NiSn)4
Alex-ID
agm020078478
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
218.80
ų
Cell a
6.7322
Å
Cell b
6.7322
Å
Cell c
6.7322
Å
α angle
119.03
°
β angle
119.03
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn2(NiSn)4
Ca
1.00 · 9.1%
In
2.00 · 18.2%
Ni
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2963
eV/atom
Corrected total energy
-49.9479
eV
Raw total energy
-49.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0857
eV
DOS at Fermi level
5.6546
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Ca7Ni4Sn13 CaIn2Sn InNi3Sn2 In

Computed at

2025-03-10 16:29:46

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: agm020078478).

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 agm020078478
data_agm020078478
_cell_length_a     6.73220
_cell_length_b     6.73220
_cell_length_c     6.73220
_cell_angle_alpha  119.03266
_cell_angle_beta   119.03266
_cell_angle_gamma  91.68381
_cell_volume       218.80469
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.40939 0.73970 0.00000 1.00000
  Ni2 Ni 0.73970 0.40939 0.00000 1.00000
  Ni3 Ni 0.59061 0.59061 0.33031 1.00000
  Ni4 Ni 0.26030 0.26030 0.66969 1.00000
  Sn1 Sn 0.52760 0.52760 0.63928 1.00000
  Sn2 Sn 0.88832 0.88832 0.36072 1.00000
  Sn3 Sn 0.47240 0.11168 0.00000 1.00000
  Sn4 Sn 0.11168 0.47240 0.00000 1.00000
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