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Rb2USnS5

Alexandria ALEX

Alex-ID: agm005155307 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2USnS5
Alex-ID
agm005155307
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
579.37
ų
Cell a
4.2478
Å
Cell b
9.6714
Å
Cell c
14.4557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2USnS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-1.4020
eV/atom
Corrected total energy
-100.9636
eV
Raw total energy
-94.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.9170
Total magnetisation
2.8835
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Rb4U3S10 RbSnS2 RbU2S5

Computed at

2023-01-26 04:39:18.464467

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: agm005155307).

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 agm005155307
data_agm005155307
_cell_length_a     4.24776
_cell_length_b     9.67138
_cell_length_c     14.45569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.68580
_cell_volume       579.36769
_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 0.86533 0.73067 0.81990 1.00000
  Rb2 Rb 0.10818 0.21637 0.67066 1.00000
  Rb3 Rb 0.13467 0.26933 0.31990 1.00000
  Rb4 Rb 0.89182 0.78363 0.17066 1.00000
  U1 U 0.79132 0.58264 0.52972 1.00000
  U2 U 0.20868 0.41736 0.02972 1.00000
  Sn1 Sn 0.55670 0.11339 0.93359 1.00000
  Sn2 Sn 0.44330 0.88661 0.43359 1.00000
  S1 S 0.33735 0.67470 0.00239 1.00000
  S2 S 0.69015 0.38030 0.90508 1.00000
  S3 S 0.50176 0.00352 0.78797 1.00000
  S4 S 0.29126 0.58252 0.64260 1.00000
  S5 S 0.94291 0.88581 0.53207 1.00000
  S6 S 0.66265 0.32530 0.50239 1.00000
  S7 S 0.30985 0.61970 0.40508 1.00000
  S8 S 0.49824 0.99648 0.28797 1.00000
  S9 S 0.70874 0.41748 0.14260 1.00000
  S10 S 0.05709 0.11419 0.03207 1.00000
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