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Rb4Sm3InSe8

Alexandria ALEX

Alex-ID: agm004721079 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Sm3InSe8
Alex-ID
agm004721079
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
511.94
ų
Cell a
8.5819
Å
Cell b
9.4324
Å
Cell c
8.5833
Å
α angle
117.08
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sm3InSe8
Rb
4.00 · 25.0%
Sm
3.00 · 18.8%
In
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.4804
eV/atom
Corrected total energy
-72.4213
eV
Raw total energy
-72.4213
eV

Electronic Structure

Indirect band gap
0.5218
eV
Direct band gap
0.5218
eV
DOS at Fermi level
-0.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbInSe2 RbSmSe2

Computed at

2023-02-05 08:40:28.697632

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: agm004721079).

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 agm004721079
data_agm004721079
_cell_length_a     8.58195
_cell_length_b     9.43239
_cell_length_c     8.58332
_cell_angle_alpha  117.07714
_cell_angle_beta   119.99471
_cell_angle_gamma  90.00000
_cell_volume       511.93602
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 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 0.50000 0.00000 1.00000
  Se1 Se 0.22789 0.69647 0.96871 1.00000
  Se2 Se 0.22813 0.69667 0.45626 1.00000
  Se3 Se 0.26678 0.30043 0.53357 1.00000
  Se4 Se 0.74081 0.69647 0.96871 1.00000
  Se5 Se 0.25919 0.30353 0.03129 1.00000
  Se6 Se 0.73322 0.69957 0.46643 1.00000
  Se7 Se 0.77187 0.30333 0.54374 1.00000
  Se8 Se 0.77211 0.30353 0.03129 1.00000
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