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RbSmBeS3

Alexandria ALEX

Alex-ID: agm005035018 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSmBeS3
Alex-ID
agm005035018
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.11
ų
Cell a
3.9554
Å
Cell b
9.3093
Å
Cell c
9.2952
Å
α angle
108.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmBeS3
Rb
2.00 · 16.7%
Sm
2.00 · 16.7%
Be
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-1.8586
eV/atom
Corrected total energy
-65.9022
eV
Raw total energy
-61.9214
eV

Electronic Structure

Indirect band gap
2.3676
eV
Direct band gap
2.3789
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

RbSmS2 BeS

Computed at

2022-07-05 12:08:26.946289

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: agm005035018).

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 agm005035018
data_agm005035018
_cell_length_a     3.95538
_cell_length_b     9.30925
_cell_length_c     9.29519
_cell_angle_alpha  108.74319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.11294
_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 0.25000 0.19782 0.23212 1.00000
  Rb2 Rb 0.75000 0.80218 0.76788 1.00000
  Sm1 Sm 0.25000 0.66570 0.15350 1.00000
  Sm2 Sm 0.75000 0.33430 0.84650 1.00000
  Be1 Be 0.25000 0.07312 0.60398 1.00000
  Be2 Be 0.75000 0.92688 0.39602 1.00000
  S1 S 0.75000 0.88108 0.16398 1.00000
  S2 S 0.25000 0.11892 0.83602 1.00000
  S3 S 0.25000 0.84274 0.47140 1.00000
  S4 S 0.75000 0.15726 0.52860 1.00000
  S5 S 0.75000 0.45869 0.16038 1.00000
  S6 S 0.25000 0.54131 0.83962 1.00000
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