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NpHRu2

Alexandria ALEX

Alex-ID: agm005806477 · Space group: P1 (#1)

Basic Information

Formula
NpHRu2
Alex-ID
agm005806477
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.43
ų
Cell a
4.9671
Å
Cell b
4.8116
Å
Cell c
5.2865
Å
α angle
80.02
°
β angle
118.43
°
γ angle
94.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHRu2
Np
2.00 · 25.0%
H
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-69.3555
eV
Raw total energy
-69.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.3084
Total magnetisation
3.2854
μB

Additional Information

Prototype ID

ABC2_8983_spg1

Decomposition

NpH3 NpRu3

Computed at

2023-07-10 21:09:56.245905

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: agm005806477).

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 agm005806477
data_agm005806477
_cell_length_a     4.96714
_cell_length_b     4.81155
_cell_length_c     5.28651
_cell_angle_alpha  80.01613
_cell_angle_beta   118.42901
_cell_angle_gamma  94.59006
_cell_volume       109.42645
_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 0.86739 0.11543 0.96155 1.00000
  Np2 Np 0.32620 0.59579 0.94431 1.00000
  H1 H 0.33740 0.85843 0.29534 1.00000
  H2 H 0.42305 0.38118 0.62465 1.00000
  Ru1 Ru 0.20853 0.03827 0.62948 1.00000
  Ru2 Ru 0.97655 0.62500 0.25604 1.00000
  Ru3 Ru 0.70054 0.65580 0.62789 1.00000
  Ru4 Ru 0.56443 0.20009 0.28952 1.00000
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