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RbCe2(CuS3)2

Alexandria ALEX

Alex-ID: agm004575705 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbCe2(CuS3)2
Alex-ID
agm004575705
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.33
ų
Cell a
7.3123
Å
Cell b
7.3558
Å
Cell c
7.6933
Å
α angle
119.39
°
β angle
87.06
°
γ angle
63.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe2(CuS3)2
Rb
1.00 · 9.1%
Ce
2.00 · 18.2%
Cu
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-1.4945
eV/atom
Corrected total energy
-62.3594
eV
Raw total energy
-58.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2551
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D6_262_spg2

Decomposition

RbCeCuS3 Ce3Cu2S7 CeS3 CuS

Computed at

2022-06-25 01:08:08.483999

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: agm004575705).

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 agm004575705
data_agm004575705
_cell_length_a     7.31233
_cell_length_b     7.35583
_cell_length_c     7.69327
_cell_angle_alpha  119.39007
_cell_angle_beta   87.05656
_cell_angle_gamma  63.90465
_cell_volume       304.33081
_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 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.82698 0.34606 0.82417 1.00000
  Ce2 Ce 0.17302 0.65394 0.17583 1.00000
  Cu1 Cu 0.22566 0.74016 0.80776 1.00000
  Cu2 Cu 0.77434 0.25984 0.19224 1.00000
  S1 S 0.41783 0.77034 0.02004 1.00000
  S2 S 0.94995 0.43624 0.17030 1.00000
  S3 S 0.16194 0.84682 0.58779 1.00000
  S4 S 0.05005 0.56376 0.82970 1.00000
  S5 S 0.83806 0.15318 0.41221 1.00000
  S6 S 0.58217 0.22966 0.97996 1.00000
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