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Np2Si3

Alexandria ALEX

Alex-ID: agm005275628 · Space group: P-6m2 (#187)

Basic Information

Formula
Np2Si3
Alex-ID
agm005275628
Elements
2
Sites
5
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
95.07
ų
Cell a
4.2974
Å
Cell b
4.2975
Å
Cell c
5.9443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si3
Np
2.00 · 40.0%
Si
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-42.2858
eV
Raw total energy
-42.2858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
11.5345
Total magnetisation
6.2847
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

NpSi3 NpSi

Computed at

2023-04-20 20:20:49.799787

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: agm005275628).

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 agm005275628
data_agm005275628
_cell_length_a     4.29736
_cell_length_b     4.29745
_cell_length_c     5.94433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00045
_cell_volume       95.07028
_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 0.99997 0.99998 0.02562 1.00000
  Np2 Np 0.99997 0.99998 0.47438 1.00000
  Si1 Si 0.33329 0.66665 0.75000 1.00000
  Si2 Si 0.66665 0.33336 0.25000 1.00000
  Si3 Si 0.66663 0.33332 0.75000 1.00000
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