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ReSeS

Alexandria ALEX

Alex-ID: agm005240715 · Space group: P-1 (#2)

Basic Information

Formula
ReSeS
Alex-ID
agm005240715
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.09
ų
Cell a
6.5093
Å
Cell b
6.6183
Å
Cell c
7.4662
Å
α angle
71.70
°
β angle
76.43
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSeS
Re
4.00 · 33.3%
Se
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.6966
eV/atom
Corrected total energy
-88.6233
eV
Raw total energy
-85.9695
eV

Electronic Structure

Indirect band gap
1.2806
eV
Direct band gap
1.3074
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10770_spg2

Decomposition

ReSe2 ReS2

Computed at

2023-05-06 12:41:45.522408

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: agm005240715).

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 agm005240715
data_agm005240715
_cell_length_a     6.50934
_cell_length_b     6.61831
_cell_length_c     7.46620
_cell_angle_alpha  71.69815
_cell_angle_beta   76.42569
_cell_angle_gamma  61.54547
_cell_volume       267.08987
_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 0.43735 0.31520 0.50905 1.00000
  Re2 Re 0.56265 0.68480 0.49095 1.00000
  Re3 Re 0.00950 0.28553 0.50227 1.00000
  Re4 Re 0.99050 0.71447 0.49773 1.00000
  Se1 Se 0.11133 0.36297 0.76913 1.00000
  Se2 Se 0.88867 0.63703 0.23087 1.00000
  Se3 Se 0.38253 0.12610 0.29022 1.00000
  Se4 Se 0.61747 0.87390 0.70978 1.00000
  S1 S 0.83539 0.14410 0.33865 1.00000
  S2 S 0.16461 0.85590 0.66135 1.00000
  S3 S 0.65616 0.33006 0.72169 1.00000
  S4 S 0.34384 0.66994 0.27831 1.00000
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