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HEAS Data Platform · Materials Science Database

Y2NiSn2

Alexandria ALEX

Alex-ID: agm003390776 · Space group: C2/m (#12)

Basic Information

Formula
Y2NiSn2
Alex-ID
agm003390776
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.57
ų
Cell a
4.4503
Å
Cell b
5.9041
Å
Cell c
9.9467
Å
α angle
88.05
°
β angle
77.07
°
γ angle
67.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiSn2
Y
4.00 · 40.0%
Ni
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.6990
eV/atom
Corrected total energy
-60.4218
eV
Raw total energy
-60.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.0003
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

YNiSn YSn

Computed at

2022-02-11 08:15:22.604959

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: agm003390776).

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 agm003390776
data_agm003390776
_cell_length_a     4.45026
_cell_length_b     5.90407
_cell_length_c     9.94671
_cell_angle_alpha  88.04763
_cell_angle_beta   77.07326
_cell_angle_gamma  67.85941
_cell_volume       235.57423
_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 0.66922 0.32920 0.33236 1.00000
  Y2 Y 0.93094 0.25327 0.88485 1.00000
  Y3 Y 0.33078 0.67080 0.66764 1.00000
  Y4 Y 0.06906 0.74673 0.11515 1.00000
  Ni1 Ni 0.62026 0.09658 0.66290 1.00000
  Ni2 Ni 0.37974 0.90342 0.33710 1.00000
  Sn1 Sn 0.10018 0.23900 0.56063 1.00000
  Sn2 Sn 0.64875 0.82530 0.87721 1.00000
  Sn3 Sn 0.89982 0.76100 0.43937 1.00000
  Sn4 Sn 0.35125 0.17470 0.12279 1.00000
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