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Na3NbSe5

Alexandria ALEX

Alex-ID: agm072350199 · Space group: C2 (#5)

Basic Information

Formula
Na3NbSe5
Alex-ID
agm072350199
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
261.80
ų
Cell a
7.0553
Å
Cell b
7.0546
Å
Cell c
7.6057
Å
α angle
86.74
°
β angle
129.43
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NbSe5
Na
3.00 · 33.3%
Nb
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.8097
eV/atom
Corrected total energy
-38.7675
eV
Raw total energy
-38.7675
eV

Electronic Structure

Indirect band gap
1.2299
eV
Direct band gap
1.2632
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_878_spg8

Decomposition

NaSe2 Na3NbSe4 Nb2Se9

Computed at

2024-09-25 21:54:08.214486

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: agm072350199).

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 agm072350199
data_agm072350199
_cell_length_a     7.05533
_cell_length_b     7.05456
_cell_length_c     7.60574
_cell_angle_alpha  86.74150
_cell_angle_beta   129.43292
_cell_angle_gamma  112.15901
_cell_volume       261.80410
_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 0.89269 0.33721 0.55569 1.00000
  Na2 Na 0.57411 0.84184 0.10349 1.00000
  Na3 Na 0.84983 0.47065 0.00857 1.00000
  Nb1 Nb 0.13062 0.07519 0.05522 1.00000
  Se1 Se 0.39295 0.87635 0.35165 1.00000
  Se2 Se 0.63539 0.04123 0.75915 1.00000
  Se3 Se 0.43921 0.38375 0.05520 1.00000
  Se4 Se 0.09444 0.20527 0.32514 1.00000
  Se5 Se 0.99083 0.76859 0.78586 1.00000
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