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RbNbSb2

Alexandria ALEX

Alex-ID: agm002879488 · Space group: I-42d (#122)

Basic Information

Formula
RbNbSb2
Alex-ID
agm002879488
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
375.56
ų
Cell a
7.6647
Å
Cell b
7.6647
Å
Cell c
8.3810
Å
α angle
62.79
°
β angle
62.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbSb2
Sb
4.00 · 50.0%
Nb
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4644
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-37.8251
eV
Raw total energy
-37.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

NbSb2 Nb5Sb4 RbSb

Computed at

2016-03-19 06:04:33

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: agm002879488).

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 agm002879488
data_agm002879488
_cell_length_a     7.66467
_cell_length_b     7.66467
_cell_length_c     8.38103
_cell_angle_alpha  62.78937
_cell_angle_beta   62.78937
_cell_angle_gamma  90.00000
_cell_volume       375.55994
_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
  Sb1 Sb 0.76159 0.12500 0.25000 1.00000
  Sb2 Sb 0.98841 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.23841 0.75000 1.00000
  Sb4 Sb 0.87500 0.01159 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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