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Rb2UCdS6

Alexandria ALEX

Alex-ID: agm004942017 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2UCdS6
Alex-ID
agm004942017
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
282.08
ų
Cell a
7.3647
Å
Cell b
7.3647
Å
Cell c
7.3622
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UCdS6
Rb
2.00 · 20.0%
U
1.00 · 10.0%
Cd
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-1.2373
eV/atom
Corrected total energy
-51.2846
eV
Raw total energy
-47.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5019
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbS3 Rb2US4 US3 CdS

Computed at

2022-08-03 01:16:20.052532

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: agm004942017).

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 agm004942017
data_agm004942017
_cell_length_a     7.36468
_cell_length_b     7.36466
_cell_length_c     7.36224
_cell_angle_alpha  59.95148
_cell_angle_beta   59.95202
_cell_angle_gamma  59.96399
_cell_volume       282.07586
_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
  Rb1 Rb 0.56606 0.56602 0.30140 1.00000
  Rb2 Rb 0.06628 0.06630 0.80159 1.00000
  U1 U 0.31616 0.31616 0.05153 1.00000
  Cd1 Cd 0.81614 0.81615 0.55156 1.00000
  S1 S 0.55864 0.07416 0.29409 1.00000
  S2 S 0.07424 0.07303 0.29418 1.00000
  S3 S 0.07291 0.55869 0.29404 1.00000
  S4 S 0.55807 0.55930 0.80886 1.00000
  S5 S 0.55941 0.07364 0.80900 1.00000
  S6 S 0.07369 0.55815 0.80896 1.00000
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