Navigation

HEAS Data Platform · Materials Science Database

RbAsS2

Alexandria ALEX

Alex-ID: agm005648668 · Space group: P2_1 (#4)

Basic Information

Formula
RbAsS2
Alex-ID
agm005648668
Elements
3
Sites
8
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
267.33
ų
Cell a
5.4470
Å
Cell b
5.2355
Å
Cell c
9.6390
Å
α angle
90.04
°
β angle
76.54
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAsS2
Rb
2.00 · 25.0%
As
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.9728
eV/atom
Corrected total energy
-35.5266
eV
Raw total energy
-32.8728
eV

Electronic Structure

Indirect band gap
2.0321
eV
Direct band gap
2.2015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_840_spg11

Decomposition

RbAsS2

Computed at

2023-07-14 18:29:52.627114

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: agm005648668).

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 agm005648668
data_agm005648668
_cell_length_a     5.44696
_cell_length_b     5.23550
_cell_length_c     9.63903
_cell_angle_alpha  90.04404
_cell_angle_beta   76.53829
_cell_angle_gamma  90.06339
_cell_volume       267.32959
_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 0.42967 0.10102 0.16808 1.00000
  Rb2 Rb 0.10678 0.60058 0.80413 1.00000
  As1 As 0.94745 0.67002 0.36748 1.00000
  As2 As 0.58862 0.16957 0.60514 1.00000
  S1 S 0.63256 0.02432 0.81152 1.00000
  S2 S 0.54169 0.80726 0.46840 1.00000
  S3 S 0.99410 0.30765 0.50381 1.00000
  S4 S 0.90491 0.52507 0.16064 1.00000
Get direct link