Navigation

HEAS Data Platform · Materials Science Database

CsRb5S

Alexandria ALEX

Alex-ID: agm005807023 · Space group: Immm (#71)

Basic Information

Formula
CsRb5S
Alex-ID
agm005807023
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,151.75
ų
Cell a
10.1366
Å
Cell b
10.1366
Å
Cell c
13.2817
Å
α angle
70.76
°
β angle
70.76
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb5S
Cs
2.00 · 14.3%
Rb
10.00 · 71.4%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.4638
eV/atom
Corrected total energy
-26.1370
eV
Raw total energy
-24.8100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.3981
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

Cs2S Rb2S Rb

Computed at

2023-07-17 15:22:36.326459

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: agm005807023).

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 agm005807023
data_agm005807023
_cell_length_a     10.13661
_cell_length_b     10.13661
_cell_length_c     13.28169
_cell_angle_alpha  70.75528
_cell_angle_beta   70.75529
_cell_angle_gamma  66.70553
_cell_volume       1151.75035
_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 0.49957 0.50043 0.75000 1.00000
  Cs2 Cs 0.50043 0.49957 0.25000 1.00000
  Rb1 Rb 0.34790 0.94677 0.92629 1.00000
  Rb2 Rb 0.34798 0.94536 0.42672 1.00000
  Rb3 Rb 0.94677 0.34790 0.42629 1.00000
  Rb4 Rb 0.99973 0.00027 0.75000 1.00000
  Rb5 Rb 0.05464 0.65202 0.07328 1.00000
  Rb6 Rb 0.94536 0.34798 0.92672 1.00000
  Rb7 Rb 0.00027 0.99973 0.25000 1.00000
  Rb8 Rb 0.05323 0.65210 0.57371 1.00000
  Rb9 Rb 0.65202 0.05464 0.57328 1.00000
  Rb10 Rb 0.65210 0.05323 0.07371 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
Get direct link