Navigation

HEAS Data Platform · Materials Science Database

CsRb2

Alexandria ALEX

Alex-ID: agm017983296 · Space group: Cmmm (#65)

Basic Information

Formula
CsRb2
Alex-ID
agm017983296
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
583.02
ų
Cell a
11.7750
Å
Cell b
11.7750
Å
Cell c
7.0826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2
Cs
2.00 · 33.3%
Rb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-5.5593
eV
Raw total energy
-5.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

Rb Cs

Computed at

2025-01-29 06:04:46

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: agm017983296).

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 agm017983296
data_agm017983296
_cell_length_a     11.77499
_cell_length_b     11.77499
_cell_length_c     7.08263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.58015
_cell_volume       583.01690
_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 0.33536 0.66464 0.50000 1.00000
  Cs2 Cs 0.66464 0.33536 0.50000 1.00000
  Rb1 Rb 0.16236 0.83764 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.83764 0.16236 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
Get direct link