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Y2Si3Ni12Ir

Alexandria ALEX

Alex-ID: agm004496017 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Si3Ni12Ir
Alex-ID
agm004496017
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.83
ų
Cell a
6.2764
Å
Cell b
6.2764
Å
Cell c
6.2764
Å
α angle
85.25
°
β angle
85.25
°
γ angle
85.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Si3Ni12Ir
Y
2.00 · 11.1%
Si
3.00 · 16.7%
Ni
12.00 · 66.7%
Ir
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4903
eV/atom
Formation energy
-0.0471
eV/atom
Corrected total energy
-108.3099
eV
Raw total energy
-108.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_117_spg166

Decomposition

Y4Si9Ir13 YSiNi4 YIr2 YSi2Ni9

Computed at

2022-06-21 00:40:16.894233

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: agm004496017).

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 agm004496017
data_agm004496017
_cell_length_a     6.27638
_cell_length_b     6.27638
_cell_length_c     6.27638
_cell_angle_alpha  85.25154
_cell_angle_beta   85.25154
_cell_angle_gamma  85.25154
_cell_volume       244.83207
_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 0.68934 0.68934 0.68934 1.00000
  Y2 Y 0.31066 0.31066 0.31066 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.39604 0.39604 0.88421 1.00000
  Ni2 Ni 0.80746 0.80746 0.29891 1.00000
  Ni3 Ni 0.29891 0.80746 0.80746 1.00000
  Ni4 Ni 0.88421 0.39604 0.39604 1.00000
  Ni5 Ni 0.80746 0.29891 0.80746 1.00000
  Ni6 Ni 0.39604 0.88421 0.39604 1.00000
  Ni7 Ni 0.60396 0.60396 0.11579 1.00000
  Ni8 Ni 0.19254 0.19254 0.70109 1.00000
  Ni9 Ni 0.70109 0.19254 0.19254 1.00000
  Ni10 Ni 0.11579 0.60396 0.60396 1.00000
  Ni11 Ni 0.19254 0.70109 0.19254 1.00000
  Ni12 Ni 0.60396 0.11579 0.60396 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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