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Rb3(SrRh)2

Alexandria ALEX

Alex-ID: agm002235005 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(SrRh)2
Alex-ID
agm002235005
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.28
ų
Cell a
4.6337
Å
Cell b
7.7147
Å
Cell c
10.2486
Å
α angle
60.27
°
β angle
76.99
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(SrRh)2
Sr
2.00 · 28.6%
Rh
2.00 · 28.6%
Rb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3927
eV/atom
Formation energy
0.2533
eV/atom
Corrected total energy
-19.2114
eV
Raw total energy
-19.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Sr5Rh2 Rb SrRh2

Computed at

2018-06-30 21:54:14

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: agm002235005).

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 agm002235005
data_agm002235005
_cell_length_a     4.63369
_cell_length_b     7.71474
_cell_length_c     10.24864
_cell_angle_alpha  60.26858
_cell_angle_beta   76.99398
_cell_angle_gamma  72.60354
_cell_volume       302.27916
_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
  Sr1 Sr 0.19033 0.46895 0.15081 1.00000
  Sr2 Sr 0.80967 0.53105 0.84919 1.00000
  Rh1 Rh 0.19793 0.78397 0.82050 1.00000
  Rh2 Rh 0.80207 0.21603 0.17950 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.36722 0.83792 0.42649 1.00000
  Rb3 Rb 0.63278 0.16208 0.57351 1.00000
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