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NpURu

Alexandria ALEX

Alex-ID: agm005641925 · Space group: Cm (#8)

Basic Information

Formula
NpURu
Alex-ID
agm005641925
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.28
ų
Cell a
3.3564
Å
Cell b
3.3564
Å
Cell c
10.0567
Å
α angle
97.84
°
β angle
97.84
°
γ angle
81.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpURu
Np
2.00 · 33.3%
U
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.1109
eV/atom
Corrected total energy
-67.6751
eV
Raw total energy
-67.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.9691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5164_spg8

Decomposition

U4Ru3 URu2 Np

Computed at

2023-06-18 09:52:31.830379

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: agm005641925).

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 agm005641925
data_agm005641925
_cell_length_a     3.35641
_cell_length_b     3.35641
_cell_length_c     10.05670
_cell_angle_alpha  97.83594
_cell_angle_beta   97.83601
_cell_angle_gamma  81.75076
_cell_volume       110.28368
_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 0.64765 0.39674 0.18386 1.00000
  Np2 Np 0.14675 0.89765 0.68386 1.00000
  U1 U 0.10452 0.85364 0.32395 1.00000
  U2 U 0.60363 0.35452 0.82395 1.00000
  Ru1 Ru 0.63126 0.38104 0.50704 1.00000
  Ru2 Ru 0.13103 0.88125 0.00704 1.00000
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