Navigation

HEAS Data Platform · Materials Science Database

Sc2InNi4Sn

Alexandria ALEX

Alex-ID: agm034339974 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc2InNi4Sn
Alex-ID
agm034339974
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.51
ų
Cell a
7.6932
Å
Cell b
7.6932
Å
Cell c
7.6932
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2InNi4Sn
Sc
2.00 · 25.0%
In
1.00 · 12.5%
Ni
4.00 · 50.0%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.4980
eV/atom
Corrected total energy
-46.5551
eV
Raw total energy
-46.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_496_spg23

Decomposition

ScInNi Sc2Ni3Sn2 ScInNi4

Computed at

2025-04-01 18:44:05

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: agm034339974).

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 agm034339974
data_agm034339974
_cell_length_a     7.69325
_cell_length_b     7.69325
_cell_length_c     7.69325
_cell_angle_alpha  33.49531
_cell_angle_beta   33.49531
_cell_angle_gamma  33.49531
_cell_volume       123.50928
_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
  Sc1 Sc 0.25069 0.25069 0.25069 1.00000
  Sc2 Sc 0.74931 0.74931 0.74931 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62423 0.62423 0.62423 1.00000
  Ni2 Ni 0.12631 0.12631 0.12631 1.00000
  Ni3 Ni 0.87369 0.87369 0.87369 1.00000
  Ni4 Ni 0.37577 0.37577 0.37577 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
Get direct link