Navigation

HEAS Data Platform · Materials Science Database

NpSiRu2

Alexandria ALEX

Alex-ID: agm005774262 · Space group: P2_1/m (#11)

Basic Information

Formula
NpSiRu2
Alex-ID
agm005774262
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
132.22
ų
Cell a
4.7025
Å
Cell b
4.2001
Å
Cell c
7.4788
Å
α angle
90.00
°
β angle
116.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSiRu2
Np
2.00 · 25.0%
Si
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-76.3350
eV
Raw total energy
-76.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.8413
Total magnetisation
4.7392
μB

Additional Information

Prototype ID

ABC2_1035_spg63

Decomposition

SiRu Np2SiRu3

Computed at

2023-07-13 13:24:46.738118

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: agm005774262).

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 agm005774262
data_agm005774262
_cell_length_a     4.70252
_cell_length_b     4.20010
_cell_length_c     7.47881
_cell_angle_alpha  90.00000
_cell_angle_beta   116.47920
_cell_angle_gamma  90.00000
_cell_volume       132.21845
_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 0.96909 0.25000 0.78213 1.00000
  Np2 Np 0.03091 0.75000 0.21787 1.00000
  Si1 Si 0.40961 0.75000 0.70905 1.00000
  Si2 Si 0.59039 0.25000 0.29095 1.00000
  Ru1 Ru 0.24460 0.25000 0.50102 1.00000
  Ru2 Ru 0.75540 0.75000 0.49898 1.00000
  Ru3 Ru 0.60669 0.25000 0.93129 1.00000
  Ru4 Ru 0.39331 0.75000 0.06871 1.00000
Get direct link