Navigation

HEAS Data Platform · Materials Science Database

Rb3AlS3

Alexandria ALEX

Alex-ID: agm071290196 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb3AlS3
Alex-ID
agm071290196
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,410.93
ų
Cell a
15.0530
Å
Cell b
15.0530
Å
Cell c
15.0530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AlS3
Rb
12.00 · 42.9%
Al
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.3919
eV/atom
Formation energy
-1.1536
eV/atom
Corrected total energy
-108.4222
eV
Raw total energy
-100.4607
eV

Electronic Structure

Indirect band gap
1.5961
eV
Direct band gap
1.5961
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2855_spg212

Decomposition

Rb3AlS3

Computed at

2024-08-15 03:55:48.226070

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: agm071290196).

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 agm071290196
data_agm071290196
_cell_length_a     15.05304
_cell_length_b     15.05304
_cell_length_c     15.05304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3410.92808
_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 0.62500 0.23307 0.01693 1.00000
  Rb2 Rb 0.87500 0.76693 0.51693 1.00000
  Rb3 Rb 0.37500 0.73307 0.48307 1.00000
  Rb4 Rb 0.12500 0.26693 0.98307 1.00000
  Rb5 Rb 0.01693 0.62500 0.23307 1.00000
  Rb6 Rb 0.51693 0.87500 0.76693 1.00000
  Rb7 Rb 0.48307 0.37500 0.73307 1.00000
  Rb8 Rb 0.98307 0.12500 0.26693 1.00000
  Rb9 Rb 0.23307 0.01693 0.62500 1.00000
  Rb10 Rb 0.76693 0.51693 0.87500 1.00000
  Rb11 Rb 0.73307 0.48307 0.37500 1.00000
  Rb12 Rb 0.26693 0.98307 0.12500 1.00000
  Al1 Al 0.62500 0.62500 0.62500 1.00000
  Al2 Al 0.87500 0.37500 0.12500 1.00000
  Al3 Al 0.37500 0.12500 0.87500 1.00000
  Al4 Al 0.12500 0.87500 0.37500 1.00000
  S1 S 0.62500 0.52255 0.72745 1.00000
  S2 S 0.87500 0.47745 0.22745 1.00000
  S3 S 0.37500 0.02255 0.77255 1.00000
  S4 S 0.12500 0.97745 0.27255 1.00000
  S5 S 0.72745 0.62500 0.52255 1.00000
  S6 S 0.22745 0.87500 0.47745 1.00000
  S7 S 0.77255 0.37500 0.02255 1.00000
  S8 S 0.27255 0.12500 0.97745 1.00000
  S9 S 0.52255 0.72745 0.62500 1.00000
  S10 S 0.47745 0.22745 0.87500 1.00000
  S11 S 0.02255 0.77255 0.37500 1.00000
  S12 S 0.97745 0.27255 0.12500 1.00000
Get direct link