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Y3In3NiSn2

Alexandria ALEX

Alex-ID: agm002297331 · Space group: P-62m (#189)

Basic Information

Formula
Y3In3NiSn2
Alex-ID
agm002297331
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
218.04
ų
Cell a
4.3421
Å
Cell b
7.6146
Å
Cell c
7.6146
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3In3NiSn2
Y
3.00 · 33.3%
Ni
1.00 · 11.1%
Sn
2.00 · 22.2%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5395
eV/atom
Corrected total energy
-46.3428
eV
Raw total energy
-46.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0276
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

YSn YIn3 YNiSn

Computed at

2019-01-06 08:25:25

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: agm002297331).

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 agm002297331
data_agm002297331
_cell_length_a     4.34214
_cell_length_b     7.61462
_cell_length_c     7.61462
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.03712
_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
  Y1 Y 0.00000 1.00000 0.61378 1.00000
  Y2 Y 0.00000 0.61378 0.00000 1.00000
  Y3 Y 0.00000 0.38622 0.38622 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.33333 0.66667 1.00000
  Sn2 Sn 0.50000 0.66667 0.33333 1.00000
  In1 In 0.50000 0.76821 0.76821 1.00000
  In2 In 0.50000 0.23179 0.00000 1.00000
  In3 In 0.50000 0.00000 0.23179 1.00000
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