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NpNiRu

Alexandria ALEX

Alex-ID: agm005696157 · Space group: Imma (#74)

Basic Information

Formula
NpNiRu
Alex-ID
agm005696157
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.45
ų
Cell a
4.7395
Å
Cell b
5.1738
Å
Cell c
5.1738
Å
α angle
63.16
°
β angle
62.74
°
γ angle
62.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNiRu
Np
2.00 · 33.3%
Ni
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.1414
eV/atom
Corrected total energy
-56.8496
eV
Raw total energy
-56.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.6491
Total magnetisation
5.8665
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Np2Ni3Ru NpNiRu2 Np2NiRu

Computed at

2023-06-17 22:53:38.188898

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: agm005696157).

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 agm005696157
data_agm005696157
_cell_length_a     4.73946
_cell_length_b     5.17380
_cell_length_c     5.17380
_cell_angle_alpha  63.16120
_cell_angle_beta   62.74027
_cell_angle_gamma  62.74026
_cell_volume       95.44724
_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 0.86883 0.38117 0.38117 1.00000
  Np2 Np 0.13117 0.61883 0.61883 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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