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Y2NiIr2

Alexandria ALEX

Alex-ID: agm003400513 · Space group: C2/c (#15)

Basic Information

Formula
Y2NiIr2
Alex-ID
agm003400513
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.59
ų
Cell a
5.4666
Å
Cell b
5.4666
Å
Cell c
7.8861
Å
α angle
77.15
°
β angle
77.15
°
γ angle
59.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiIr2
Y
4.00 · 40.0%
Ni
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.6319
eV/atom
Corrected total energy
-79.1833
eV
Raw total energy
-79.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
9.3821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Y4Ir3 Y2NiIr3 YNiIr

Computed at

2022-02-11 07:57:01.423518

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: agm003400513).

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 agm003400513
data_agm003400513
_cell_length_a     5.46657
_cell_length_b     5.46657
_cell_length_c     7.88613
_cell_angle_alpha  77.14879
_cell_angle_beta   77.14879
_cell_angle_gamma  59.14734
_cell_volume       195.58725
_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 0.48984 0.21283 0.15148 1.00000
  Y2 Y 0.78717 0.51016 0.34852 1.00000
  Y3 Y 0.51016 0.78717 0.84852 1.00000
  Y4 Y 0.21283 0.48984 0.65148 1.00000
  Ni1 Ni 0.14820 0.85180 0.25000 1.00000
  Ni2 Ni 0.85180 0.14820 0.75000 1.00000
  Ir1 Ir 0.73691 0.00109 0.50396 1.00000
  Ir2 Ir 0.99891 0.26309 0.99604 1.00000
  Ir3 Ir 0.26309 0.99891 0.49604 1.00000
  Ir4 Ir 0.00109 0.73691 0.00396 1.00000
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