Navigation

HEAS Data Platform · Materials Science Database

RbLaSCl

Alexandria ALEX

Alex-ID: agm005199489 · Space group: R3m (#160)

Basic Information

Formula
RbLaSCl
Alex-ID
agm005199489
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
122.48
ų
Cell a
4.1795
Å
Cell b
4.1796
Å
Cell c
8.4484
Å
α angle
90.00
°
β angle
104.32
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLaSCl
Rb
1.00 · 25.0%
La
1.00 · 25.0%
S
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
-2.0527
eV/atom
Corrected total energy
-19.4872
eV
Raw total energy
-18.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.7744
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

LaS RbCl

Computed at

2022-08-07 15:45:05.384140

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: agm005199489).

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 agm005199489
data_agm005199489
_cell_length_a     4.17949
_cell_length_b     4.17964
_cell_length_c     8.44836
_cell_angle_alpha  90.00426
_cell_angle_beta   104.32235
_cell_angle_gamma  119.99975
_cell_volume       122.48356
_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 0.48432 0.14004 0.63976 1.00000
  La1 La 0.12148 0.95874 0.09540 1.00000
  S1 S 0.32613 0.56101 0.90242 1.00000
  Cl1 Cl 0.94597 0.37102 0.33209 1.00000
Get direct link