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RbUCdS4

Alexandria ALEX

Alex-ID: agm005061237 · Space group: Imma (#74)

Basic Information

Formula
RbUCdS4
Alex-ID
agm005061237
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
426.57
ų
Cell a
7.6542
Å
Cell b
8.8202
Å
Cell c
8.1793
Å
α angle
117.62
°
β angle
90.00
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUCdS4
Rb
2.00 · 14.3%
U
2.00 · 14.3%
Cd
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-1.3879
eV/atom
Corrected total energy
-78.8093
eV
Raw total energy
-73.5017
eV

Electronic Structure

Indirect band gap
0.0531
eV
Direct band gap
0.0531
eV
DOS at Fermi level
8.0228
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABCD4_757_spg74

Decomposition

Rb4U3S10 RbU2S5 CdS

Computed at

2022-07-16 15:37:48.398419

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: agm005061237).

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 agm005061237
data_agm005061237
_cell_length_a     7.65423
_cell_length_b     8.82019
_cell_length_c     8.17929
_cell_angle_alpha  117.62409
_cell_angle_beta   90.00000
_cell_angle_gamma  115.71557
_cell_volume       426.56749
_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 0.83984 0.67969 0.08984 1.00000
  Rb2 Rb 0.16016 0.32031 0.91016 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  S1 S 0.69452 0.38904 0.65456 1.00000
  S2 S 0.28681 0.00420 0.25210 1.00000
  S3 S 0.71739 0.00420 0.25210 1.00000
  S4 S 0.69452 0.38904 0.23448 1.00000
  S5 S 0.30548 0.61096 0.76552 1.00000
  S6 S 0.71319 0.99580 0.74790 1.00000
  S7 S 0.28261 0.99580 0.74790 1.00000
  S8 S 0.30548 0.61096 0.34544 1.00000
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