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Cs2RbUS6

Alexandria ALEX

Alex-ID: agm004942736 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2RbUS6
Alex-ID
agm004942736
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
766.09
ų
Cell a
8.1027
Å
Cell b
8.1797
Å
Cell c
11.5590
Å
α angle
90.00
°
β angle
90.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbUS6
Cs
4.00 · 20.0%
Rb
2.00 · 10.0%
U
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
-1.2736
eV/atom
Corrected total energy
-102.9393
eV
Raw total energy
-94.9778
eV

Electronic Structure

Indirect band gap
0.3609
eV
Direct band gap
0.3761
eV
DOS at Fermi level
2.4720
Total magnetisation
5.9122
μB

Additional Information

Prototype ID

ABC2D6_1283_spg14

Decomposition

Cs2US4 Cs2S5 Rb2US4 Rb2S3

Computed at

2022-08-03 02:47:07.532455

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: agm004942736).

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 agm004942736
data_agm004942736
_cell_length_a     8.10267
_cell_length_b     8.17967
_cell_length_c     11.55898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.31097
_cell_angle_gamma  90.00000
_cell_volume       766.08556
_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 0.00523 0.97036 0.24941 1.00000
  Cs2 Cs 0.50523 0.52964 0.74941 1.00000
  Cs3 Cs 0.99477 0.02964 0.75059 1.00000
  Cs4 Cs 0.49477 0.47036 0.25059 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  S1 S 0.25157 0.67871 0.02315 1.00000
  S2 S 0.75157 0.82129 0.52315 1.00000
  S3 S 0.74843 0.32129 0.97685 1.00000
  S4 S 0.24843 0.17871 0.47685 1.00000
  S5 S 0.32302 0.74942 0.47068 1.00000
  S6 S 0.82302 0.75058 0.97068 1.00000
  S7 S 0.67698 0.25058 0.52932 1.00000
  S8 S 0.17698 0.24942 0.02932 1.00000
  S9 S 0.94994 0.51416 0.21495 1.00000
  S10 S 0.44994 0.98584 0.71495 1.00000
  S11 S 0.05006 0.48584 0.78505 1.00000
  S12 S 0.55006 0.01416 0.28505 1.00000
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