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RbLiSmF5

Alexandria ALEX

Alex-ID: agm005067232 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbLiSmF5
Alex-ID
agm005067232
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.38
ų
Cell a
6.3875
Å
Cell b
6.3875
Å
Cell c
8.5390
Å
α angle
103.39
°
β angle
103.39
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiSmF5
Rb
2.00 · 12.5%
Li
2.00 · 12.5%
Sm
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-3.7372
eV/atom
Corrected total energy
-89.2113
eV
Raw total energy
-89.2113
eV

Electronic Structure

Indirect band gap
6.4779
eV
Direct band gap
6.4779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3920
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

RbSm3F10 Rb2SmF5 LiF

Computed at

2022-07-12 20:58:19.060479

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: agm005067232).

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 agm005067232
data_agm005067232
_cell_length_a     6.38753
_cell_length_b     6.38753
_cell_length_c     8.53902
_cell_angle_alpha  103.38544
_cell_angle_beta   103.38544
_cell_angle_gamma  107.22846
_cell_volume       306.37994
_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 0.34029 0.65971 0.25000 1.00000
  Rb2 Rb 0.65971 0.34029 0.75000 1.00000
  Li1 Li 0.68673 0.31327 0.25000 1.00000
  Li2 Li 0.31327 0.68673 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  F1 F 0.07248 0.92752 0.25000 1.00000
  F2 F 0.92752 0.07248 0.75000 1.00000
  F3 F 0.89322 0.29086 0.11451 1.00000
  F4 F 0.10678 0.70914 0.88549 1.00000
  F5 F 0.70914 0.10678 0.38549 1.00000
  F6 F 0.29086 0.89322 0.61451 1.00000
  F7 F 0.76128 0.62503 0.39965 1.00000
  F8 F 0.23872 0.37497 0.60035 1.00000
  F9 F 0.37497 0.23872 0.10035 1.00000
  F10 F 0.62503 0.76128 0.89965 1.00000
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