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ReSeS2

Alexandria ALEX

Alex-ID: agm003624136 · Space group: P2 (#3)

Basic Information

Formula
ReSeS2
Alex-ID
agm003624136
Elements
3
Sites
8
Space group
P2 (#3)
Crystal system
monoclinic
Volume
182.69
ų
Cell a
3.3212
Å
Cell b
5.4417
Å
Cell c
10.1248
Å
α angle
86.75
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSeS2
Re
2.00 · 25.0%
Se
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2807
eV/atom
Formation energy
-0.4791
eV/atom
Corrected total energy
-52.2202
eV
Raw total energy
-49.5663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
5.0025
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_2703_spg3

Decomposition

Se ReS2

Computed at

2022-04-15 05:23:54.728014

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: agm003624136).

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 agm003624136
data_agm003624136
_cell_length_a     3.32116
_cell_length_b     5.44172
_cell_length_c     10.12476
_cell_angle_alpha  86.75058
_cell_angle_beta   90.04897
_cell_angle_gamma  90.00279
_cell_volume       182.68906
_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 0.08165 0.20419 0.72789 1.00000
  Re2 Re 0.40115 0.70418 0.72789 1.00000
  Se1 Se 0.40564 0.90430 0.22928 1.00000
  Se2 Se 0.40558 0.50049 0.22623 1.00000
  S1 S 0.92523 0.86077 0.87652 1.00000
  S2 S 0.92449 0.54758 0.57924 1.00000
  S3 S 0.55704 0.36047 0.87655 1.00000
  S4 S 0.55627 0.04791 0.57923 1.00000
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