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Sc(WSe2)4

Alexandria ALEX

Alex-ID: agm006086830 · Space group: R-3m (#166)

Basic Information

Formula
Sc(WSe2)4
Alex-ID
agm006086830
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.86
ų
Cell a
6.8116
Å
Cell b
6.8116
Å
Cell c
7.8903
Å
α angle
90.00
°
β angle
115.57
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(WSe2)4
Sc
1.00 · 7.7%
W
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.4546
eV/atom
Formation energy
-0.2938
eV/atom
Corrected total energy
-89.8890
eV
Raw total energy
-89.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_206_spg166

Decomposition

Sc2Se3 WSe2 W

Computed at

2023-08-30 19:14:37.329146

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: agm006086830).

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 agm006086830
data_agm006086830
_cell_length_a     6.81156
_cell_length_b     6.81156
_cell_length_c     7.89034
_cell_angle_alpha  89.99962
_cell_angle_beta   115.57197
_cell_angle_gamma  120.00000
_cell_volume       274.85756
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.50000 0.50000 0.00000 1.00000
  W4 W 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.49625 0.74812 0.24438 1.00000
  Se2 Se 0.50375 0.25188 0.75562 1.00000
  Se3 Se 0.49060 0.24530 0.24723 1.00000
  Se4 Se 0.99807 0.24337 0.75277 1.00000
  Se5 Se 0.50940 0.75470 0.75277 1.00000
  Se6 Se 0.99807 0.75470 0.75277 1.00000
  Se7 Se 0.00193 0.24530 0.24723 1.00000
  Se8 Se 0.00193 0.75663 0.24723 1.00000
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