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Na3Li2WSe6

Alexandria ALEX

Alex-ID: agm004636670 · Space group: C2/m (#12)

Basic Information

Formula
Na3Li2WSe6
Alex-ID
agm004636670
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.58
ų
Cell a
6.6769
Å
Cell b
6.6769
Å
Cell c
7.2473
Å
α angle
98.83
°
β angle
98.83
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li2WSe6
Na
3.00 · 25.0%
Li
2.00 · 16.7%
W
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.7075
eV/atom
Corrected total energy
-50.1716
eV
Raw total energy
-50.1716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaLiSe NaSe2 WSe2

Computed at

2022-06-27 17:33:17.918231

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: agm004636670).

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 agm004636670
data_agm004636670
_cell_length_a     6.67690
_cell_length_b     6.67690
_cell_length_c     7.24725
_cell_angle_alpha  98.83448
_cell_angle_beta   98.83448
_cell_angle_gamma  120.22448
_cell_volume       265.57872
_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
  Na1 Na 0.17099 0.82901 0.50000 1.00000
  Na2 Na 0.82901 0.17099 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.33262 0.66738 0.00000 1.00000
  Li2 Li 0.66738 0.33262 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92938 0.61505 0.78934 1.00000
  Se2 Se 0.75740 0.75740 0.20994 1.00000
  Se3 Se 0.07062 0.38495 0.21066 1.00000
  Se4 Se 0.61505 0.92938 0.78934 1.00000
  Se5 Se 0.24260 0.24260 0.79006 1.00000
  Se6 Se 0.38495 0.07062 0.21066 1.00000
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