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Rb3GaSb2

Alexandria ALEX

Alex-ID: agm002276702 · Space group: Ibam (#72)

Basic Information

Formula
Rb3GaSb2
Alex-ID
agm002276702
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
517.48
ų
Cell a
7.5102
Å
Cell b
9.0392
Å
Cell c
9.6259
Å
α angle
61.99
°
β angle
67.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GaSb2
Sb
4.00 · 33.3%
Ga
2.00 · 16.7%
Rb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3922
eV/atom
Corrected total energy
-33.0599
eV
Raw total energy
-33.0599
eV

Electronic Structure

Indirect band gap
0.4116
eV
Direct band gap
0.4280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_353_spg72

Decomposition

Rb9GaSb4 Rb2GaSb2 Rb3(GaSb)2

Computed at

2018-11-04 00:05:00

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: agm002276702).

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 agm002276702
data_agm002276702
_cell_length_a     7.51022
_cell_length_b     9.03920
_cell_length_c     9.62591
_cell_angle_alpha  61.98811
_cell_angle_beta   67.02736
_cell_angle_gamma  89.99929
_cell_volume       517.47981
_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 0.41343 0.23555 0.17310 1.00000
  Sb2 Sb 0.58659 0.76445 0.82690 1.00000
  Sb3 Sb 0.08660 0.40867 0.82688 1.00000
  Sb4 Sb 0.91341 0.59133 0.17312 1.00000
  Ga1 Ga 0.75001 0.49998 0.00000 1.00000
  Ga2 Ga 0.25000 0.50002 1.00000 1.00000
  Rb1 Rb 0.67605 0.48925 0.64794 1.00000
  Rb2 Rb 0.17605 0.86281 0.64794 1.00000
  Rb3 Rb 0.82396 0.13719 0.35206 1.00000
  Rb4 Rb 0.32396 0.51075 0.35206 1.00000
  Rb5 Rb 0.25000 0.99999 0.00001 1.00000
  Rb6 Rb 0.75002 0.00001 0.99999 1.00000
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