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RbNb2Ir

Alexandria ALEX

Alex-ID: agm002879451 · Space group: I-42d (#122)

Basic Information

Formula
RbNb2Ir
Alex-ID
agm002879451
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
245.60
ų
Cell a
5.2703
Å
Cell b
5.2703
Å
Cell c
9.5951
Å
α angle
74.06
°
β angle
74.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNb2Ir
Nb
4.00 · 50.0%
Ir
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6216
eV/atom
Formation energy
1.2709
eV/atom
Corrected total energy
-49.7688
eV
Raw total energy
-49.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Nb2Ir Rb

Computed at

2016-12-30 15:47:31

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: agm002879451).

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 agm002879451
data_agm002879451
_cell_length_a     5.27035
_cell_length_b     5.27035
_cell_length_c     9.59514
_cell_angle_alpha  74.05965
_cell_angle_beta   74.05965
_cell_angle_gamma  90.00000
_cell_volume       245.59629
_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
  Nb1 Nb 0.86476 0.12500 0.25000 1.00000
  Nb2 Nb 0.88524 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.13524 0.75000 1.00000
  Nb4 Nb 0.87500 0.11476 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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