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Re2WS5

Alexandria ALEX

Alex-ID: agm005879005 · Space group: Cm (#8)

Basic Information

Formula
Re2WS5
Alex-ID
agm005879005
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
194.25
ų
Cell a
5.6919
Å
Cell b
6.7875
Å
Cell c
6.4328
Å
α angle
58.16
°
β angle
70.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2WS5
Re
2.00 · 25.0%
W
1.00 · 12.5%
S
5.00 · 62.5%

Energy & Stability

Energy above hull
0.6326
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-61.7833
eV
Raw total energy
-58.4660
eV

Electronic Structure

Indirect band gap
0.0066
eV
Direct band gap
0.0164
eV
DOS at Fermi level
1.7923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_474_spg8

Decomposition

WS2 Re ReS2

Computed at

2023-09-05 11:59:45

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: agm005879005).

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 agm005879005
data_agm005879005
_cell_length_a     5.69193
_cell_length_b     6.78751
_cell_length_c     6.43279
_cell_angle_alpha  58.15650
_cell_angle_beta   70.56473
_cell_angle_gamma  89.99904
_cell_volume       194.25144
_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 0.51852 0.98237 0.03527 1.00000
  Re2 Re 0.92961 0.38089 0.23823 1.00000
  W1 W 0.01680 0.00404 0.99192 1.00000
  S1 S 0.68344 0.64122 0.29818 1.00000
  S2 S 0.68344 0.06060 0.29818 1.00000
  S3 S 0.26240 0.72643 0.01817 1.00000
  S4 S 0.26238 0.25542 0.01815 1.00000
  S5 S 0.86641 0.17204 0.65591 1.00000
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