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Np3Ni3Se8

Alexandria ALEX

Alex-ID: agm009731285 · Space group: R-3m (#166)

Basic Information

Formula
Np3Ni3Se8
Alex-ID
agm009731285
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.91
ų
Cell a
7.6656
Å
Cell b
7.6656
Å
Cell c
7.6656
Å
α angle
62.59
°
β angle
62.59
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ni3Se8
Np
3.00 · 21.4%
Ni
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-92.5027
eV
Raw total energy
-92.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.7670
Total magnetisation
8.2182
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

Ni3Se2 Np3Se5 Ni3Se4

Computed at

2024-05-30 10:53:04.200447

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: agm009731285).

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 agm009731285
data_agm009731285
_cell_length_a     7.66562
_cell_length_b     7.66562
_cell_length_c     7.66562
_cell_angle_alpha  62.59351
_cell_angle_beta   62.59351
_cell_angle_gamma  62.59351
_cell_volume       336.90892
_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
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.61706 0.61706 0.61706 1.00000
  Ni2 Ni 0.38294 0.38294 0.38294 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25407 0.25407 0.25407 1.00000
  Se2 Se 0.75145 0.24011 0.24011 1.00000
  Se3 Se 0.24011 0.24011 0.75145 1.00000
  Se4 Se 0.24011 0.75145 0.24011 1.00000
  Se5 Se 0.74593 0.74593 0.74593 1.00000
  Se6 Se 0.24855 0.75989 0.75989 1.00000
  Se7 Se 0.75989 0.75989 0.24855 1.00000
  Se8 Se 0.75989 0.24855 0.75989 1.00000
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