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RbNi2Ir

Alexandria ALEX

Alex-ID: agm002867864 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbNi2Ir
Alex-ID
agm002867864
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
205.08
ų
Cell a
5.1840
Å
Cell b
5.1840
Å
Cell c
8.4658
Å
α angle
72.17
°
β angle
72.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2Ir
Ni
4.00 · 50.0%
Ir
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8063
eV/atom
Formation energy
0.7903
eV/atom
Corrected total energy
-36.4700
eV
Raw total energy
-36.4700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

NiIr Rb Ni

Computed at

2016-12-29 17:50:29

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: agm002867864).

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 agm002867864
data_agm002867864
_cell_length_a     5.18405
_cell_length_b     5.18405
_cell_length_c     8.46580
_cell_angle_alpha  72.17107
_cell_angle_beta   72.17107
_cell_angle_gamma  90.00000
_cell_volume       205.07895
_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
  Ni1 Ni 0.87505 0.12500 0.25000 1.00000
  Ni2 Ni 0.87495 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.12495 0.75000 1.00000
  Ni4 Ni 0.87500 0.12505 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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