Navigation

HEAS Data Platform · Materials Science Database

Rb(ReS2)2

Alexandria ALEX

Alex-ID: agm003458998 · Space group: I-4m2 (#119)

Basic Information

Formula
Rb(ReS2)2
Alex-ID
agm003458998
Elements
3
Sites
14
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
272.61
ų
Cell a
6.4135
Å
Cell b
6.4132
Å
Cell c
8.0101
Å
α angle
113.18
°
β angle
113.18
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(ReS2)2
Rb
2.00 · 14.3%
Re
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5457
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-92.7589
eV
Raw total energy
-87.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1326
eV
DOS at Fermi level
4.7615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_932_spg141

Decomposition

Rb2(ReS2)3 ReS2

Computed at

2022-02-20 00:43:58.521397

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: agm003458998).

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 agm003458998
data_agm003458998
_cell_length_a     6.41346
_cell_length_b     6.41321
_cell_length_c     8.01009
_cell_angle_alpha  113.18168
_cell_angle_beta   113.18170
_cell_angle_gamma  90.95512
_cell_volume       272.60605
_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 0.24999 0.74999 0.50001 1.00000
  Rb2 Rb 0.99998 0.00001 0.99999 1.00000
  Re1 Re 0.58085 0.36939 0.73657 1.00000
  Re2 Re 0.63286 0.84422 0.26346 1.00000
  Re3 Re 0.63066 0.41926 0.26346 1.00000
  Re4 Re 0.15568 0.36716 0.73659 1.00000
  S1 S 0.92989 0.18583 0.36581 1.00000
  S2 S 0.28734 0.55228 0.11088 1.00000
  S3 S 0.82003 0.56410 0.63418 1.00000
  S4 S 0.81413 0.07009 0.63418 1.00000
  S5 S 0.43591 0.17997 0.36580 1.00000
  S6 S 0.44142 0.17653 0.88914 1.00000
  S7 S 0.44768 0.71259 0.88912 1.00000
  S8 S 0.82356 0.55857 0.11082 1.00000
Get direct link