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Na2Np3NiSe6

Alexandria ALEX

Alex-ID: agm004635981 · Space group: C2/m (#12)

Basic Information

Formula
Na2Np3NiSe6
Alex-ID
agm004635981
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.03
ų
Cell a
7.1933
Å
Cell b
7.1933
Å
Cell c
6.9195
Å
α angle
100.28
°
β angle
100.28
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Np3NiSe6
Na
2.00 · 16.7%
Np
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.9331
eV/atom
Corrected total energy
-79.3854
eV
Raw total energy
-79.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
32.5527
Total magnetisation
-11.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np2Se3 Na2NpSe3 Ni

Computed at

2022-06-28 00:47:53.774656

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: agm004635981).

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 agm004635981
data_agm004635981
_cell_length_a     7.19332
_cell_length_b     7.19332
_cell_length_c     6.91948
_cell_angle_alpha  100.27923
_cell_angle_beta   100.27923
_cell_angle_gamma  119.89503
_cell_volume       290.02569
_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 0.33444 0.66556 0.00000 1.00000
  Na2 Na 0.66556 0.33444 0.00000 1.00000
  Np1 Np 0.16859 0.83141 0.50000 1.00000
  Np2 Np 0.83141 0.16859 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91903 0.59900 0.75192 1.00000
  Se2 Se 0.76047 0.76047 0.25486 1.00000
  Se3 Se 0.08097 0.40100 0.24808 1.00000
  Se4 Se 0.59900 0.91903 0.75192 1.00000
  Se5 Se 0.23953 0.23953 0.74514 1.00000
  Se6 Se 0.40100 0.08097 0.24808 1.00000
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