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Nb(WSe3)2

Alexandria ALEX

Alex-ID: agm005756439 · Space group: C2/m (#12)

Basic Information

Formula
Nb(WSe3)2
Alex-ID
agm005756439
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.32
ų
Cell a
3.3746
Å
Cell b
8.1065
Å
Cell c
8.8320
Å
α angle
114.85
°
β angle
101.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(WSe3)2
Nb
1.00 · 11.1%
W
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.5280
eV/atom
Corrected total energy
-61.6715
eV
Raw total energy
-61.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2855_spg12

Decomposition

WSe2 NbSe2

Computed at

2023-07-09 13:12:52.653258

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: agm005756439).

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 agm005756439
data_agm005756439
_cell_length_a     3.37459
_cell_length_b     8.10648
_cell_length_c     8.83202
_cell_angle_alpha  114.85243
_cell_angle_beta   101.01363
_cell_angle_gamma  90.00000
_cell_volume       214.32027
_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
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  W1 W 0.81561 0.62252 0.63122 1.00000
  W2 W 0.18439 0.37748 0.36878 1.00000
  Se1 Se 0.33506 0.88866 0.67012 1.00000
  Se2 Se 0.01100 0.25297 0.02201 1.00000
  Se3 Se 0.66454 0.59148 0.32908 1.00000
  Se4 Se 0.98900 0.74703 0.97799 1.00000
  Se5 Se 0.66494 0.11134 0.32988 1.00000
  Se6 Se 0.33546 0.40852 0.67092 1.00000
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