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ZrNpRu2

Alexandria ALEX

Alex-ID: agm002247348 · Space group: R-3m (#166)

Basic Information

Formula
ZrNpRu2
Alex-ID
agm002247348
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
73.20
ų
Cell a
4.5296
Å
Cell b
4.5872
Å
Cell c
4.5056
Å
α angle
64.68
°
β angle
65.55
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNpRu2
Np
1.00 · 25.0%
Ru
2.00 · 50.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2645
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-40.4489
eV
Raw total energy
-40.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.5546
Total magnetisation
-0.0614
μB

Additional Information

Prototype ID

ABC2_3_spg225

Decomposition

Np2Ru NpRu3 ZrRu

Computed at

2018-06-25 12:03:17

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: agm002247348).

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 agm002247348
data_agm002247348
_cell_length_a     4.52961
_cell_length_b     4.58717
_cell_length_c     4.50558
_cell_angle_alpha  64.68151
_cell_angle_beta   65.54554
_cell_angle_gamma  64.32451
_cell_volume       73.20295
_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 0.25000 0.25000 0.25000 1.00000
  Ru1 Ru 0.02254 0.02833 0.01981 1.00000
  Ru2 Ru 0.47746 0.47167 0.48019 1.00000
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
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