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Cs2Rb2Rh

Alexandria ALEX

Alex-ID: agm002940971 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Rb2Rh
Alex-ID
agm002940971
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
328.67
ų
Cell a
5.3281
Å
Cell b
5.3281
Å
Cell c
12.1750
Å
α angle
77.36
°
β angle
77.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2Rh
Cs
2.00 · 40.0%
Rh
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9387
eV/atom
Formation energy
0.9387
eV/atom
Corrected total energy
-6.3058
eV
Raw total energy
-6.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0178
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cs Rb Rh

Computed at

2016-12-11 18:26:10

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: agm002940971).

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 agm002940971
data_agm002940971
_cell_length_a     5.32810
_cell_length_b     5.32810
_cell_length_c     12.17499
_cell_angle_alpha  77.36065
_cell_angle_beta   77.36065
_cell_angle_gamma  90.00000
_cell_volume       328.66698
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.42575 0.42575 0.14850 1.00000
  Rb2 Rb 0.57425 0.57425 0.85150 1.00000
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