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RbZn(SnRh)2

Alexandria ALEX

Alex-ID: agm048542003 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
RbZn(SnRh)2
Alex-ID
agm048542003
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.86
ų
Cell a
4.3837
Å
Cell b
4.3837
Å
Cell c
8.9445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZn(SnRh)2
Rb
1.00 · 16.7%
Zn
1.00 · 16.7%
Sn
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-27.1250
eV
Raw total energy
-27.1250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Zn2SnRh3 RbSn SnRh

Computed at

2025-04-16 19:00:04

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: agm048542003).

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 agm048542003
data_agm048542003
_cell_length_a     4.38368
_cell_length_b     4.38368
_cell_length_c     8.94454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.85579
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.19983 1.00000
  Sn2 Sn 0.33333 0.66667 0.80017 1.00000
  Rh1 Rh 0.66667 0.33333 0.90077 1.00000
  Rh2 Rh 0.33333 0.66667 0.09923 1.00000
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