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Nd3(NpRu2)2

Alexandria ALEX

Alex-ID: agm005624596 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(NpRu2)2
Alex-ID
agm005624596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.91
ų
Cell a
4.2303
Å
Cell b
6.0120
Å
Cell c
8.9660
Å
α angle
101.07
°
β angle
90.00
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(NpRu2)2
Nd
3.00 · 33.3%
Np
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.2188
eV/atom
Corrected total energy
-79.2712
eV
Raw total energy
-79.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.0918
Total magnetisation
5.1309
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

Nd5Ru2 Nd2NpRu3 Np

Computed at

2023-06-28 02:56:41.365494

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: agm005624596).

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 agm005624596
data_agm005624596
_cell_length_a     4.23031
_cell_length_b     6.01201
_cell_length_c     8.96601
_cell_angle_alpha  101.07236
_cell_angle_beta   90.00000
_cell_angle_gamma  110.59879
_cell_volume       208.91010
_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
  Nd1 Nd 0.37514 0.75029 0.61490 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.62486 0.24971 0.38510 1.00000
  Np1 Np 0.32827 0.65653 0.21835 1.00000
  Np2 Np 0.67173 0.34347 0.78165 1.00000
  Ru1 Ru 0.72280 0.44560 0.09311 1.00000
  Ru2 Ru 0.08849 0.17698 0.64008 1.00000
  Ru3 Ru 0.91151 0.82302 0.35992 1.00000
  Ru4 Ru 0.27720 0.55440 0.90689 1.00000
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