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RbNb2Cd

Alexandria ALEX

Alex-ID: agm002879445 · Space group: I-42d (#122)

Basic Information

Formula
RbNb2Cd
Alex-ID
agm002879445
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
232.06
ų
Cell a
4.5338
Å
Cell b
4.5338
Å
Cell c
11.7356
Å
α angle
78.86
°
β angle
78.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNb2Cd
Nb
4.00 · 50.0%
Rb
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3038
eV/atom
Formation energy
1.2755
eV/atom
Corrected total energy
-33.8570
eV
Raw total energy
-33.8570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

Rb2Cd3 Rb Nb

Computed at

2023-03-26 16:01:16.170126

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: agm002879445).

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 agm002879445
data_agm002879445
_cell_length_a     4.53384
_cell_length_b     4.53384
_cell_length_c     11.73559
_cell_angle_alpha  78.86237
_cell_angle_beta   78.86237
_cell_angle_gamma  90.00000
_cell_volume       232.05807
_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 0.76443 0.12500 0.25000 1.00000
  Nb2 Nb 0.98557 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.23557 0.75000 1.00000
  Nb4 Nb 0.87500 0.01443 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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