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Rb3(GaSb2)2

Alexandria ALEX

Alex-ID: agm005675024 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(GaSb2)2
Alex-ID
agm005675024
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.87
ų
Cell a
4.4590
Å
Cell b
8.5792
Å
Cell c
10.2135
Å
α angle
116.89
°
β angle
102.62
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(GaSb2)2
Rb
3.00 · 33.3%
Ga
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.3179
eV/atom
Corrected total energy
-28.3116
eV
Raw total energy
-28.3116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

RbGaSb2 Rb2GaSb2

Computed at

2023-06-27 00:47:22.401870

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: agm005675024).

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 agm005675024
data_agm005675024
_cell_length_a     4.45905
_cell_length_b     8.57917
_cell_length_c     10.21348
_cell_angle_alpha  116.88797
_cell_angle_beta   102.61818
_cell_angle_gamma  89.99349
_cell_volume       337.86704
_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 0.14731 0.54645 0.29452 1.00000
  Rb2 Rb 0.85269 0.45355 0.70548 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.67155 0.92253 0.34316 1.00000
  Ga2 Ga 0.32845 0.07747 0.65684 1.00000
  Sb1 Sb 0.51968 0.67804 0.03934 1.00000
  Sb2 Sb 0.20231 0.13705 0.40475 1.00000
  Sb3 Sb 0.48032 0.32196 0.96066 1.00000
  Sb4 Sb 0.79769 0.86295 0.59525 1.00000
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