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RbSmSeBr

Alexandria ALEX

Alex-ID: agm005197045 · Space group: R3m (#160)

Basic Information

Formula
RbSmSeBr
Alex-ID
agm005197045
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
130.26
ų
Cell a
4.2269
Å
Cell b
4.2302
Å
Cell c
8.7541
Å
α angle
89.99
°
β angle
104.04
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmSeBr
Rb
1.00 · 25.0%
Sm
1.00 · 25.0%
Se
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2908
eV/atom
Formation energy
-1.4870
eV/atom
Corrected total energy
-16.8024
eV
Raw total energy
-16.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

SmSe RbBr

Computed at

2022-07-10 17:53:30.863139

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: agm005197045).

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 agm005197045
data_agm005197045
_cell_length_a     4.22685
_cell_length_b     4.23023
_cell_length_c     8.75409
_cell_angle_alpha  89.99016
_cell_angle_beta   104.04476
_cell_angle_gamma  119.91026
_cell_volume       130.25755
_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 0.48617 0.14077 0.64284 1.00000
  Sm1 Sm 0.12137 0.95899 0.09500 1.00000
  Se1 Se 0.32982 0.56239 0.90722 1.00000
  Br1 Br 0.94054 0.36866 0.32461 1.00000
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