Navigation

HEAS Data Platform · Materials Science Database

Rb3RhCl6

Alexandria ALEX

Alex-ID: agm005963623 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb3RhCl6
Alex-ID
agm005963623
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
634.35
ų
Cell a
7.5570
Å
Cell b
7.7769
Å
Cell c
10.7957
Å
α angle
90.00
°
β angle
91.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3RhCl6
Rb
6.00 · 30.0%
Rh
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.7835
eV/atom
Corrected total energy
-71.2240
eV
Raw total energy
-71.2240
eV

Electronic Structure

Indirect band gap
1.6869
eV
Direct band gap
1.6869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2588
μB

Additional Information

Prototype ID

AB3C6_377_spg14

Decomposition

Rb3Rh2Cl9 RbCl

Computed at

2023-09-14 02:17:09

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: agm005963623).

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 agm005963623
data_agm005963623
_cell_length_a     7.55704
_cell_length_b     7.77693
_cell_length_c     10.79573
_cell_angle_alpha  90.00000
_cell_angle_beta   91.12838
_cell_angle_gamma  90.00000
_cell_volume       634.34813
_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 0.51828 0.93719 0.74541 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.48172 0.06281 0.25459 1.00000
  Rb4 Rb 0.01828 0.56281 0.24541 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.98172 0.43719 0.75459 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.74405 0.16845 0.95432 1.00000
  Cl2 Cl 0.66083 0.24435 0.54870 1.00000
  Cl3 Cl 0.58812 0.47864 0.29035 1.00000
  Cl4 Cl 0.41188 0.52136 0.70965 1.00000
  Cl5 Cl 0.33917 0.75565 0.45130 1.00000
  Cl6 Cl 0.25595 0.83155 0.04568 1.00000
  Cl7 Cl 0.24405 0.33155 0.45432 1.00000
  Cl8 Cl 0.16083 0.25565 0.04869 1.00000
  Cl9 Cl 0.08812 0.02136 0.79035 1.00000
  Cl10 Cl 0.91188 0.97864 0.20965 1.00000
  Cl11 Cl 0.83917 0.74435 0.95131 1.00000
  Cl12 Cl 0.75595 0.66845 0.54568 1.00000
Get direct link