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RbSb3

Alexandria ALEX

Alex-ID: agm005495843 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbSb3
Alex-ID
agm005495843
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
283.09
ų
Cell a
5.7441
Å
Cell b
5.7441
Å
Cell c
9.9074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb3
Rb
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5814
eV/atom
Formation energy
0.3565
eV/atom
Corrected total energy
-23.8173
eV
Raw total energy
-23.8173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.7489
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

AB3_66_spg194

Decomposition

RbSb2 Sb

Computed at

2023-03-19 03:19:46.905777

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: agm005495843).

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 agm005495843
data_agm005495843
_cell_length_a     5.74409
_cell_length_b     5.74409
_cell_length_c     9.90735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.09423
_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
  Rb1 Rb 0.33333 0.66667 0.25000 1.00000
  Rb2 Rb 0.66667 0.33333 0.75000 1.00000
  Sb1 Sb 0.33333 0.66667 0.60401 1.00000
  Sb2 Sb 0.66667 0.33333 0.39599 1.00000
  Sb3 Sb 0.66667 0.33333 0.10401 1.00000
  Sb4 Sb 0.33333 0.66667 0.89599 1.00000
  Sb5 Sb 0.00000 0.00000 0.25000 1.00000
  Sb6 Sb 0.00000 0.00000 0.75000 1.00000
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