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RbSmSnSe3

Alexandria ALEX

Alex-ID: agm005024924 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSmSnSe3
Alex-ID
agm005024924
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
424.57
ų
Cell a
4.2581
Å
Cell b
8.9281
Å
Cell c
11.7538
Å
α angle
108.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmSnSe3
Rb
2.00 · 16.7%
Sm
2.00 · 16.7%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.2868
eV/atom
Corrected total energy
-55.7732
eV
Raw total energy
-55.7732
eV

Electronic Structure

Indirect band gap
1.0662
eV
Direct band gap
1.0797
eV
DOS at Fermi level
-0.0162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_671_spg11

Decomposition

RbSmSe2 SnSe

Computed at

2022-07-07 06:59:48.138268

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: agm005024924).

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 agm005024924
data_agm005024924
_cell_length_a     4.25814
_cell_length_b     8.92806
_cell_length_c     11.75383
_cell_angle_alpha  108.16742
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.56897
_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 0.75000 0.77647 0.74140 1.00000
  Rb2 Rb 0.25000 0.22353 0.25860 1.00000
  Sm1 Sm 0.25000 0.63851 0.14930 1.00000
  Sm2 Sm 0.75000 0.36149 0.85070 1.00000
  Sn1 Sn 0.25000 0.14469 0.56514 1.00000
  Sn2 Sn 0.75000 0.85531 0.43486 1.00000
  Se1 Se 0.25000 0.64566 0.40528 1.00000
  Se2 Se 0.75000 0.88584 0.21491 1.00000
  Se3 Se 0.75000 0.40279 0.10495 1.00000
  Se4 Se 0.75000 0.35434 0.59472 1.00000
  Se5 Se 0.25000 0.59721 0.89505 1.00000
  Se6 Se 0.25000 0.11416 0.78509 1.00000
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