Navigation

HEAS Data Platform · Materials Science Database

ReBS4

Alexandria ALEX

Alex-ID: agm003747553 · Space group: C2/m (#12)

Basic Information

Formula
ReBS4
Alex-ID
agm003747553
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.75
ų
Cell a
4.7630
Å
Cell b
6.7722
Å
Cell c
7.3981
Å
α angle
98.25
°
β angle
90.00
°
γ angle
110.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReBS4
Re
2.00 · 16.7%
B
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6310
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-74.8118
eV
Raw total energy
-69.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
6.0202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1288_spg12

Decomposition

BS2 ReS2

Computed at

2023-03-24 09:34:14.787997

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: agm003747553).

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 agm003747553
data_agm003747553
_cell_length_a     4.76298
_cell_length_b     6.77218
_cell_length_c     7.39813
_cell_angle_alpha  98.25203
_cell_angle_beta   90.00000
_cell_angle_gamma  110.58874
_cell_volume       220.74939
_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
  Re1 Re 0.19493 0.38986 0.30366 1.00000
  Re2 Re 0.80507 0.61014 0.69634 1.00000
  B1 B 0.12437 0.24873 0.76665 1.00000
  B2 B 0.87563 0.75127 0.23335 1.00000
  S1 S 0.01713 0.03427 0.36487 1.00000
  S2 S 0.11577 0.23153 0.00980 1.00000
  S3 S 0.74979 0.49957 0.35385 1.00000
  S4 S 0.63498 0.26995 0.76147 1.00000
  S5 S 0.36502 0.73005 0.23853 1.00000
  S6 S 0.25021 0.50043 0.64615 1.00000
  S7 S 0.88423 0.76847 0.99020 1.00000
  S8 S 0.98287 0.96573 0.63513 1.00000
Get direct link