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Na(NbSe2)2

Alexandria ALEX

Alex-ID: agm096289469 · Space group: Pm (#6)

Basic Information

Formula
Na(NbSe2)2
Alex-ID
agm096289469
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
166.03
ų
Cell a
3.5141
Å
Cell b
6.2939
Å
Cell c
7.5072
Å
α angle
89.41
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(NbSe2)2
Na
1.00 · 14.3%
Nb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.9150
eV/atom
Corrected total energy
-41.8263
eV
Raw total energy
-41.8263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0448
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Na9(NbSe2)14 Na(NbSe2)4

Computed at

2025-04-11 09:23:11

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: agm096289469).

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 agm096289469
data_agm096289469
_cell_length_a     3.51412
_cell_length_b     6.29391
_cell_length_c     7.50717
_cell_angle_alpha  89.40829
_cell_angle_beta   90.01746
_cell_angle_gamma  89.99524
_cell_volume       166.03142
_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 0.99961 0.94475 0.49026 1.00000
  Nb1 Nb 0.00020 0.05659 0.99461 1.00000
  Nb2 Nb 0.49992 0.46146 0.00826 1.00000
  Se1 Se 0.50020 0.83270 0.19148 1.00000
  Se2 Se 0.00025 0.34198 0.24576 1.00000
  Se3 Se 0.99993 0.68229 0.81293 1.00000
  Se4 Se 0.49990 0.18024 0.75669 1.00000
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