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Rb4ZnSb2

Alexandria ALEX

Alex-ID: agm002246737 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4ZnSb2
Alex-ID
agm002246737
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.71
ų
Cell a
6.3049
Å
Cell b
6.3048
Å
Cell c
10.5998
Å
α angle
72.70
°
β angle
72.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ZnSb2
Sb
2.00 · 28.6%
Zn
1.00 · 14.3%
Rb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-16.3684
eV
Raw total energy
-16.3684
eV

Electronic Structure

Indirect band gap
0.7795
eV
Direct band gap
0.8530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Rb4ZnSb2

Computed at

2018-06-30 22:09:53

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: agm002246737).

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 agm002246737
data_agm002246737
_cell_length_a     6.30488
_cell_length_b     6.30484
_cell_length_c     10.59983
_cell_angle_alpha  72.69945
_cell_angle_beta   72.69853
_cell_angle_gamma  59.99964
_cell_volume       342.71428
_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 0.08427 0.08431 0.74719 1.00000
  Sb2 Sb 0.91573 0.91569 0.25281 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.37909 0.37913 0.86269 1.00000
  Rb2 Rb 0.20882 0.20879 0.37346 1.00000
  Rb3 Rb 0.79118 0.79121 0.62654 1.00000
  Rb4 Rb 0.62091 0.62087 0.13731 1.00000
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