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Rb3Sm3InSe8

Alexandria ALEX

Alex-ID: agm004688564 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Sm3InSe8
Alex-ID
agm004688564
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
509.24
ų
Cell a
8.4450
Å
Cell b
8.4485
Å
Cell c
9.5793
Å
α angle
116.22
°
β angle
89.99
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sm3InSe8
Rb
3.00 · 20.0%
Sm
3.00 · 20.0%
In
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-1.3952
eV/atom
Corrected total energy
-68.6964
eV
Raw total energy
-68.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbSmSe4 RbInSe2 Sm10Se19 RbSmSe2

Computed at

2023-02-13 02:26:37.443093

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: agm004688564).

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 agm004688564
data_agm004688564
_cell_length_a     8.44498
_cell_length_b     8.44852
_cell_length_c     9.57926
_cell_angle_alpha  116.22301
_cell_angle_beta   89.98909
_cell_angle_gamma  119.97783
_cell_volume       509.24348
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26665 0.53341 0.30053 1.00000
  Se2 Se 0.73335 0.46659 0.69947 1.00000
  Se3 Se 0.77400 0.54814 0.30684 1.00000
  Se4 Se 0.22600 0.45186 0.69316 1.00000
  Se5 Se 0.77366 0.03264 0.30666 1.00000
  Se6 Se 0.22634 0.96736 0.69334 1.00000
  Se7 Se 0.25929 0.03275 0.30644 1.00000
  Se8 Se 0.74071 0.96725 0.69356 1.00000
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