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HW3(Se2S)2

Alexandria ALEX

Alex-ID: agm073029282 · Space group: P3m1 (#156)

Basic Information

Formula
HW3(Se2S)2
Alex-ID
agm073029282
Elements
4
Sites
10
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
203.78
ų
Cell a
3.2673
Å
Cell b
3.2673
Å
Cell c
22.0416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HW3(Se2S)2
H
1.00 · 10.0%
W
3.00 · 30.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.5954
eV/atom
Corrected total energy
-70.2706
eV
Raw total energy
-68.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_133_spg156

Decomposition

WSe2 H2 WS2

Computed at

2024-10-30 03:53:27

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: agm073029282).

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 agm073029282
data_agm073029282
_cell_length_a     3.26734
_cell_length_b     3.26734
_cell_length_c     22.04159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.78092
_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
  H1 H 0.66667 0.33333 0.68613 1.00000
  W1 W 0.00000 0.00000 0.33082 1.00000
  W2 W 0.00000 0.00000 0.68615 1.00000
  W3 W 0.33333 0.66667 0.00992 1.00000
  Se1 Se 0.33333 0.66667 0.25353 1.00000
  Se2 Se 0.33333 0.66667 0.40810 1.00000
  Se3 Se 0.33333 0.66667 0.60182 1.00000
  Se4 Se 0.33333 0.66667 0.77040 1.00000
  S1 S 0.00000 0.00000 0.08006 1.00000
  S2 S 0.00000 0.00000 0.93974 1.00000
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