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SbWSe2

Alexandria ALEX

Alex-ID: agm002018140 · Space group: P-1 (#2)

Basic Information

Formula
SbWSe2
Alex-ID
agm002018140
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.33
ų
Cell a
6.3155
Å
Cell b
6.4483
Å
Cell c
6.5639
Å
α angle
106.24
°
β angle
109.96
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbWSe2
Sb
2.00 · 25.0%
W
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-48.5254
eV
Raw total energy
-48.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1300
eV
DOS at Fermi level
1.9083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6470_spg2

Decomposition

WSe2 Sb

Computed at

2021-11-13 05:41:44.574429

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: agm002018140).

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 agm002018140
data_agm002018140
_cell_length_a     6.31551
_cell_length_b     6.44829
_cell_length_c     6.56386
_cell_angle_alpha  106.23687
_cell_angle_beta   109.95950
_cell_angle_gamma  110.26993
_cell_volume       210.33260
_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
  Sb1 Sb 0.86472 0.35512 0.59644 1.00000
  Sb2 Sb 0.13528 0.64488 0.40356 1.00000
  W1 W 0.38188 0.73621 0.88775 1.00000
  W2 W 0.61812 0.26379 0.11225 1.00000
  Se1 Se 0.52813 0.39609 0.77806 1.00000
  Se2 Se 0.47187 0.60391 0.22194 1.00000
  Se3 Se 0.76438 0.02041 0.89251 1.00000
  Se4 Se 0.23562 0.97959 0.10749 1.00000
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