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RbSrSCl

Alexandria ALEX

Alex-ID: agm005199486 · Space group: R3m (#160)

Basic Information

Formula
RbSrSCl
Alex-ID
agm005199486
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.68
ų
Cell a
4.3954
Å
Cell b
4.3957
Å
Cell c
8.2685
Å
α angle
90.00
°
β angle
105.42
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrSCl
Rb
1.00 · 25.0%
Sr
1.00 · 25.0%
S
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-2.2351
eV/atom
Corrected total energy
-16.9786
eV
Raw total energy
-16.3151
eV

Electronic Structure

Indirect band gap
3.0365
eV
Direct band gap
3.0419
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

RbCl SrS

Computed at

2022-07-10 18:41:32.607656

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: agm005199486).

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 agm005199486
data_agm005199486
_cell_length_a     4.39543
_cell_length_b     4.39574
_cell_length_c     8.26851
_cell_angle_alpha  89.99535
_cell_angle_beta   105.42400
_cell_angle_gamma  119.99662
_cell_volume       131.67506
_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 0.48450 0.14025 0.64002 1.00000
  Sr1 Sr 0.11847 0.95719 0.09084 1.00000
  S1 S 0.33078 0.56335 0.90943 1.00000
  Cl1 Cl 0.94415 0.37000 0.32937 1.00000
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