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RbNbNi2

Alexandria ALEX

Alex-ID: agm002867867 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
RbNbNi2
Alex-ID
agm002867867
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
192.87
ų
Cell a
7.3321
Å
Cell b
7.3321
Å
Cell c
6.3048
Å
α angle
54.45
°
β angle
54.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbNi2
Ni
4.00 · 50.0%
Nb
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2893
eV/atom
Formation energy
1.0833
eV/atom
Corrected total energy
-36.5435
eV
Raw total energy
-36.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.4037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Nb7Ni6 Rb NbNi3

Computed at

2016-12-29 18:18:57

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: agm002867867).

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 agm002867867
data_agm002867867
_cell_length_a     7.33205
_cell_length_b     7.33205
_cell_length_c     6.30478
_cell_angle_alpha  54.44616
_cell_angle_beta   54.44616
_cell_angle_gamma  90.00000
_cell_volume       192.86506
_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 0.70624 0.12500 0.25000 1.00000
  Ni2 Ni 0.04376 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.29376 0.75000 1.00000
  Ni4 Ni 0.87500 0.95624 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 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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