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RbNb2CoRh

Alexandria ALEX

Alex-ID: agm001448639 · Space group: P4/mmm (#123)

Basic Information

Formula
RbNb2CoRh
Alex-ID
agm001448639
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.75
ų
Cell a
4.9262
Å
Cell b
4.9346
Å
Cell c
4.9262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNb2CoRh
Co
1.00 · 20.0%
Nb
2.00 · 40.0%
Rh
1.00 · 20.0%
Rb
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5445
eV/atom
Formation energy
1.3024
eV/atom
Corrected total energy
-29.0702
eV
Raw total energy
-29.0702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.0898
Total magnetisation
3.1872
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NbRh2 Nb7Co6 Rb NbRh

Computed at

2016-09-15 00:23:36

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: agm001448639).

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 agm001448639
data_agm001448639
_cell_length_a     4.92624
_cell_length_b     4.93462
_cell_length_c     4.92624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.75285
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
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