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Np2Si3Ni

Alexandria ALEX

Alex-ID: agm005817543 · Space group: Cm (#8)

Basic Information

Formula
Np2Si3Ni
Alex-ID
agm005817543
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.40
ų
Cell a
4.0193
Å
Cell b
5.6055
Å
Cell c
5.2884
Å
α angle
68.97
°
β angle
67.67
°
γ angle
68.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si3Ni
Np
2.00 · 33.3%
Si
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3690
eV/atom
Corrected total energy
-50.1482
eV
Raw total energy
-50.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.3112
Total magnetisation
3.8118
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

NpSi2Ni NpSi

Computed at

2023-08-24 23:56:10.014762

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: agm005817543).

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 agm005817543
data_agm005817543
_cell_length_a     4.01931
_cell_length_b     5.60545
_cell_length_c     5.28836
_cell_angle_alpha  68.96628
_cell_angle_beta   67.66543
_cell_angle_gamma  68.99084
_cell_volume       99.40246
_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 0.54107 0.14217 0.77569 1.00000
  Np2 Np 0.45203 0.84978 0.24616 1.00000
  Si1 Si 0.87188 0.59130 0.66494 1.00000
  Si2 Si 0.78637 0.27241 0.15486 1.00000
  Si3 Si 0.20093 0.73227 0.86588 1.00000
  Ni1 Ni 0.14773 0.41208 0.29247 1.00000
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