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SbWSe2

Alexandria ALEX

Alex-ID: agm002018137 · Space group: P1 (#1)

Basic Information

Formula
SbWSe2
Alex-ID
agm002018137
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.60
ų
Cell a
5.0713
Å
Cell b
5.9906
Å
Cell c
6.4355
Å
α angle
67.84
°
β angle
88.52
°
γ angle
75.30
°

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
0.4741
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-47.6776
eV
Raw total energy
-47.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1468
eV
DOS at Fermi level
2.8844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4437_spg2

Decomposition

WSe2 Sb

Computed at

2021-11-13 05:41:51.875571

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: agm002018137).

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 agm002018137
data_agm002018137
_cell_length_a     5.07126
_cell_length_b     5.99064
_cell_length_c     6.43546
_cell_angle_alpha  67.83935
_cell_angle_beta   88.51574
_cell_angle_gamma  75.29624
_cell_volume       174.60458
_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 0.42865 0.01316 0.62770 1.00000
  Sb2 Sb 0.39738 0.32696 0.01605 1.00000
  W1 W 0.65228 0.41458 0.61740 1.00000
  W2 W 0.82006 0.58347 0.92349 1.00000
  Se1 Se 0.88415 0.22667 0.31677 1.00000
  Se2 Se 0.52137 0.75097 0.20291 1.00000
  Se3 Se 0.98352 0.98439 0.87361 1.00000
  Se4 Se 0.07245 0.59832 0.56696 1.00000
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