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Rb3Pm2SnS6

Alexandria ALEX

Alex-ID: agm004635220 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pm2SnS6
Alex-ID
agm004635220
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.59
ų
Cell a
7.2172
Å
Cell b
7.2172
Å
Cell c
8.0510
Å
α angle
98.59
°
β angle
98.59
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pm2SnS6
Rb
3.00 · 25.0%
Pm
2.00 · 16.7%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-1.7697
eV/atom
Corrected total energy
-62.4078
eV
Raw total energy
-58.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

RbSnS2 RbPmS2

Computed at

2022-06-30 03:50:07.890147

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: agm004635220).

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 agm004635220
data_agm004635220
_cell_length_a     7.21723
_cell_length_b     7.21723
_cell_length_c     8.05103
_cell_angle_alpha  98.59004
_cell_angle_beta   98.59004
_cell_angle_gamma  120.00168
_cell_volume       346.59115
_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 0.16641 0.83359 0.50000 1.00000
  Rb2 Rb 0.83359 0.16641 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.33331 0.66669 0.00000 1.00000
  Pm2 Pm 0.66669 0.33331 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93518 0.60741 0.80553 1.00000
  S2 S 0.73707 0.73707 0.19452 1.00000
  S3 S 0.06482 0.39259 0.19447 1.00000
  S4 S 0.60741 0.93518 0.80553 1.00000
  S5 S 0.26293 0.26293 0.80548 1.00000
  S6 S 0.39259 0.06482 0.19447 1.00000
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