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Rb2CrNi

Alexandria ALEX

Alex-ID: agm002821171 · Space group: I-42d (#122)

Basic Information

Formula
Rb2CrNi
Alex-ID
agm002821171
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
382.71
ų
Cell a
12.9188
Å
Cell b
12.9188
Å
Cell c
9.4184
Å
α angle
46.70
°
β angle
46.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrNi
Ni
2.00 · 25.0%
Rb
4.00 · 50.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8646
eV/atom
Formation energy
0.8545
eV/atom
Corrected total energy
-27.8486
eV
Raw total energy
-27.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.4883
Total magnetisation
8.6260
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

CrNi2 Rb Cr

Computed at

2016-12-26 09:30:18

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: agm002821171).

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 agm002821171
data_agm002821171
_cell_length_a     12.91880
_cell_length_b     12.91880
_cell_length_c     9.41838
_cell_angle_alpha  46.69918
_cell_angle_beta   46.69918
_cell_angle_gamma  90.00000
_cell_volume       382.70665
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.80806 0.12500 0.25000 1.00000
  Rb2 Rb 0.94194 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.19194 0.75000 1.00000
  Rb4 Rb 0.87500 0.05806 0.75000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
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