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RbZnSb

Alexandria ALEX

Alex-ID: agm002246738 · Space group: Pnma (#62)

Basic Information

Formula
RbZnSb
Alex-ID
agm002246738
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
351.93
ų
Cell a
5.0257
Å
Cell b
8.7789
Å
Cell c
7.9764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnSb
Sb
4.00 · 33.3%
Zn
4.00 · 33.3%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-28.9223
eV
Raw total energy
-28.9223
eV

Electronic Structure

Indirect band gap
0.0848
eV
Direct band gap
0.0848
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

RbZnSb

Computed at

2018-07-25 21:11:25

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: agm002246738).

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 agm002246738
data_agm002246738
_cell_length_a     5.02575
_cell_length_b     8.77892
_cell_length_c     7.97643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.92505
_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 0.75000 0.67270 0.10240 1.00000
  Sb2 Sb 0.25000 0.82730 0.60240 1.00000
  Sb3 Sb 0.75000 0.17270 0.39760 1.00000
  Sb4 Sb 0.25000 0.32730 0.89760 1.00000
  Zn1 Zn 0.25000 0.65434 0.91260 1.00000
  Zn2 Zn 0.75000 0.84566 0.41260 1.00000
  Zn3 Zn 0.25000 0.15434 0.58740 1.00000
  Zn4 Zn 0.75000 0.34566 0.08740 1.00000
  Rb1 Rb 0.75000 0.01218 0.83601 1.00000
  Rb2 Rb 0.25000 0.98782 0.16399 1.00000
  Rb3 Rb 0.75000 0.51218 0.66399 1.00000
  Rb4 Rb 0.25000 0.48782 0.33601 1.00000
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