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Rb2CeSnS5

Alexandria ALEX

Alex-ID: agm005155308 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2CeSnS5
Alex-ID
agm005155308
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
581.85
ų
Cell a
4.1217
Å
Cell b
9.9941
Å
Cell c
14.4355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CeSnS5
Rb
4.00 · 22.2%
Ce
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.5111
eV/atom
Corrected total energy
-92.2172
eV
Raw total energy
-85.5826
eV

Electronic Structure

Indirect band gap
0.6994
eV
Direct band gap
0.6994
eV
DOS at Fermi level
-0.1952
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CeS2 Rb2SnS3

Computed at

2023-01-19 13:53:40.702760

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: agm005155308).

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 agm005155308
data_agm005155308
_cell_length_a     4.12168
_cell_length_b     9.99409
_cell_length_c     14.43546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.90010
_cell_volume       581.85280
_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 0.86663 0.73325 0.82563 1.00000
  Rb2 Rb 0.11525 0.23050 0.67373 1.00000
  Rb3 Rb 0.13337 0.26675 0.32563 1.00000
  Rb4 Rb 0.88475 0.76950 0.17373 1.00000
  Ce1 Ce 0.78942 0.57883 0.53384 1.00000
  Ce2 Ce 0.21058 0.42117 0.03384 1.00000
  Sn1 Sn 0.56224 0.12448 0.92351 1.00000
  Sn2 Sn 0.43776 0.87552 0.42351 1.00000
  S1 S 0.33647 0.67293 0.00508 1.00000
  S2 S 0.68557 0.37113 0.89709 1.00000
  S3 S 0.50117 0.00234 0.78643 1.00000
  S4 S 0.29938 0.59876 0.65155 1.00000
  S5 S 0.94811 0.89623 0.52711 1.00000
  S6 S 0.66353 0.32707 0.50508 1.00000
  S7 S 0.31443 0.62887 0.39709 1.00000
  S8 S 0.49883 0.99766 0.28643 1.00000
  S9 S 0.70062 0.40124 0.15155 1.00000
  S10 S 0.05189 0.10377 0.02711 1.00000
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