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Y3(In2Ni)2

Alexandria ALEX

Alex-ID: agm005670034 · Space group: C2/m (#12)

Basic Information

Formula
Y3(In2Ni)2
Alex-ID
agm005670034
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.79
ų
Cell a
4.5856
Å
Cell b
5.9993
Å
Cell c
8.5474
Å
α angle
73.32
°
β angle
74.44
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(In2Ni)2
Y
3.00 · 33.3%
In
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-45.7868
eV
Raw total energy
-45.7868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1188_spg2

Decomposition

Y3(In2Ni)2

Computed at

2023-06-27 18:23:26.613263

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: agm005670034).

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 agm005670034
data_agm005670034
_cell_length_a     4.58561
_cell_length_b     5.99934
_cell_length_c     8.54737
_cell_angle_alpha  73.32222
_cell_angle_beta   74.44002
_cell_angle_gamma  67.53145
_cell_volume       204.78664
_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 0.31641 0.73655 0.63063 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.68359 0.26345 0.36937 1.00000
  In1 In 0.27499 0.36939 0.08063 1.00000
  In2 In 0.72501 0.63061 0.91937 1.00000
  In3 In 0.02399 0.30621 0.64582 1.00000
  In4 In 0.97601 0.69379 0.35418 1.00000
  Ni1 Ni 0.40477 0.92360 0.26687 1.00000
  Ni2 Ni 0.59523 0.07640 0.73313 1.00000
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