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RbLi2SmBr6

Alexandria ALEX

Alex-ID: agm004955352 · Space group: R3 (#146)

Basic Information

Formula
RbLi2SmBr6
Alex-ID
agm004955352
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
318.07
ų
Cell a
7.3782
Å
Cell b
7.3686
Å
Cell c
7.9905
Å
α angle
62.49
°
β angle
62.44
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2SmBr6
Rb
1.00 · 10.0%
Li
2.00 · 20.0%
Sm
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.6916
eV/atom
Corrected total energy
-36.4720
eV
Raw total energy
-36.4720
eV

Electronic Structure

Indirect band gap
4.2568
eV
Direct band gap
4.2728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Rb2SmBr5 RbSm2Br7 LiBr

Computed at

2022-07-25 06:42:48.872482

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: agm004955352).

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 agm004955352
data_agm004955352
_cell_length_a     7.37821
_cell_length_b     7.36859
_cell_length_c     7.99050
_cell_angle_alpha  62.48674
_cell_angle_beta   62.44306
_cell_angle_gamma  59.97758
_cell_volume       318.07430
_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 0.79453 0.79410 0.61672 1.00000
  Li1 Li 0.51916 0.51980 0.44179 1.00000
  Li2 Li 0.00762 0.00895 0.97405 1.00000
  Sm1 Sm 0.32092 0.32051 0.03805 1.00000
  Br1 Br 0.60176 0.26182 0.23112 1.00000
  Br2 Br 0.26216 0.90471 0.23162 1.00000
  Br3 Br 0.90514 0.60195 0.23123 1.00000
  Br4 Br 0.31739 0.74340 0.75003 1.00000
  Br5 Br 0.74345 0.18927 0.74996 1.00000
  Br6 Br 0.18946 0.31709 0.75064 1.00000
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