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RbTmSnS3

Alexandria ALEX

Alex-ID: agm047883379 · Space group: P2_1/m (#11)

Basic Information

Formula
RbTmSnS3
Alex-ID
agm047883379
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.51
ų
Cell a
8.2965
Å
Cell b
4.0027
Å
Cell c
11.9628
Å
α angle
90.00
°
β angle
110.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTmSnS3
Rb
2.00 · 16.7%
Tm
2.00 · 16.7%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.7136
eV/atom
Corrected total energy
-64.2123
eV
Raw total energy
-60.2315
eV

Electronic Structure

Indirect band gap
1.5029
eV
Direct band gap
1.5078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

RbTmS2 SnS

Computed at

2024-12-06 08:19:07

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: agm047883379).

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 agm047883379
data_agm047883379
_cell_length_a     8.29653
_cell_length_b     4.00266
_cell_length_c     11.96279
_cell_angle_alpha  90.00000
_cell_angle_beta   110.33143
_cell_angle_gamma  90.00000
_cell_volume       372.51243
_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 0.17956 0.75000 0.21710 1.00000
  Rb2 Rb 0.82044 0.25000 0.78290 1.00000
  Tm1 Tm 0.38280 0.25000 0.85636 1.00000
  Tm2 Tm 0.61720 0.75000 0.14364 1.00000
  Sn1 Sn 0.82018 0.25000 0.42813 1.00000
  Sn2 Sn 0.17982 0.75000 0.57187 1.00000
  S1 S 0.39732 0.25000 0.63047 1.00000
  S2 S 0.14075 0.75000 0.77571 1.00000
  S3 S 0.61856 0.75000 0.92026 1.00000
  S4 S 0.60268 0.75000 0.36953 1.00000
  S5 S 0.38144 0.25000 0.07974 1.00000
  S6 S 0.85925 0.25000 0.22429 1.00000
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