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NpSi2NiRu

Alexandria ALEX

Alex-ID: agm005018205 · Space group: I-4m2 (#119)

Basic Information

Formula
NpSi2NiRu
Alex-ID
agm005018205
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
78.76
ų
Cell a
3.9465
Å
Cell b
3.9465
Å
Cell c
5.7757
Å
α angle
109.98
°
β angle
109.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSi2NiRu
Np
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-41.5948
eV
Raw total energy
-41.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.7076
Total magnetisation
3.9893
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Np(SiNi)2 Np(SiRu)2

Computed at

2022-07-05 03:38:21.346774

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: agm005018205).

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 agm005018205
data_agm005018205
_cell_length_a     3.94646
_cell_length_b     3.94646
_cell_length_c     5.77569
_cell_angle_alpha  109.97708
_cell_angle_beta   109.97708
_cell_angle_gamma  90.00000
_cell_volume       78.75743
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.62117 0.62117 0.24234 1.00000
  Si2 Si 0.37883 0.37883 0.75766 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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