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NpZnRu

Alexandria ALEX

Alex-ID: agm005682167 · Space group: Cc (#9)

Basic Information

Formula
NpZnRu
Alex-ID
agm005682167
Elements
3
Sites
6
Space group
Cc (#9)
Crystal system
monoclinic
Volume
109.17
ų
Cell a
5.4883
Å
Cell b
6.8994
Å
Cell c
6.9006
Å
α angle
44.59
°
β angle
138.36
°
γ angle
137.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZnRu
Np
2.00 · 33.3%
Zn
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-46.1101
eV
Raw total energy
-46.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.9682
Total magnetisation
7.0537
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Np(Zn10Ru)2 NpZnRu2 Np

Computed at

2023-06-18 15:59:37.422056

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: agm005682167).

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 agm005682167
data_agm005682167
_cell_length_a     5.48826
_cell_length_b     6.89941
_cell_length_c     6.90064
_cell_angle_alpha  44.59363
_cell_angle_beta   138.35684
_cell_angle_gamma  137.70476
_cell_volume       109.17497
_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 0.38823 0.66527 0.61647 1.00000
  Np2 Np 0.88389 0.62659 0.65268 1.00000
  Zn1 Zn 0.42568 0.27894 0.26384 1.00000
  Zn2 Zn 0.92112 0.27005 0.26795 1.00000
  Ru1 Ru 0.10039 0.09074 0.84030 1.00000
  Ru2 Ru 0.60771 0.85749 0.07511 1.00000
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