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RbZnSb2

Alexandria ALEX

Alex-ID: agm005740596 · Space group: Pnma (#62)

Basic Information

Formula
RbZnSb2
Alex-ID
agm005740596
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
535.71
ų
Cell a
4.2650
Å
Cell b
4.3248
Å
Cell c
29.0436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnSb2
Rb
4.00 · 25.0%
Zn
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-45.8229
eV
Raw total energy
-45.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.4355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9037_spg62

Decomposition

RbZnSb Sb

Computed at

2023-07-13 18:47:42.781649

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: agm005740596).

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 agm005740596
data_agm005740596
_cell_length_a     4.26495
_cell_length_b     4.32483
_cell_length_c     29.04356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.71416
_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 0.25000 0.72647 0.61498 1.00000
  Rb2 Rb 0.75000 0.22647 0.88502 1.00000
  Rb3 Rb 0.75000 0.27353 0.38502 1.00000
  Rb4 Rb 0.25000 0.77353 0.11498 1.00000
  Zn1 Zn 0.25000 0.22410 0.75102 1.00000
  Zn2 Zn 0.75000 0.72410 0.74898 1.00000
  Zn3 Zn 0.75000 0.77590 0.24898 1.00000
  Zn4 Zn 0.25000 0.27590 0.25102 1.00000
  Sb1 Sb 0.25000 0.24020 0.49991 1.00000
  Sb2 Sb 0.75000 0.74020 0.00009 1.00000
  Sb3 Sb 0.75000 0.75980 0.50009 1.00000
  Sb4 Sb 0.25000 0.25980 0.99991 1.00000
  Sb5 Sb 0.25000 0.72440 0.80950 1.00000
  Sb6 Sb 0.75000 0.22440 0.69050 1.00000
  Sb7 Sb 0.75000 0.27560 0.19050 1.00000
  Sb8 Sb 0.25000 0.77560 0.30950 1.00000
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