Navigation

HEAS Data Platform · Materials Science Database

Cs2RbRh

Alexandria ALEX

Alex-ID: agm005490895 · Space group: Fd-3m (#227)

Basic Information

Formula
Cs2RbRh
Alex-ID
agm005490895
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
556.39
ų
Cell a
9.2320
Å
Cell b
9.2320
Å
Cell c
9.2320
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbRh
Cs
4.00 · 50.0%
Rb
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5172
eV/atom
Formation energy
0.5172
eV/atom
Corrected total energy
-15.9263
eV
Raw total energy
-15.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
7.0741
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cs Rb Rh

Computed at

2023-03-19 03:20:43.471018

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: agm005490895).

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 agm005490895
data_agm005490895
_cell_length_a     9.23203
_cell_length_b     9.23203
_cell_length_c     9.23203
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       556.38680
_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
  Cs1 Cs 0.12500 0.62500 0.62500 1.00000
  Cs2 Cs 0.62500 0.12500 0.62500 1.00000
  Cs3 Cs 0.62500 0.62500 0.12500 1.00000
  Cs4 Cs 0.62500 0.62500 0.62500 1.00000
  Rb1 Rb 0.25000 0.25000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link