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NpV(H3Ru)2

Alexandria ALEX

Alex-ID: agm007742004 · Space group: P1 (#1)

Basic Information

Formula
NpV(H3Ru)2
Alex-ID
agm007742004
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.24
ų
Cell a
4.5330
Å
Cell b
4.5446
Å
Cell c
5.3128
Å
α angle
106.24
°
β angle
89.38
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpV(H3Ru)2
Np
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-61.4030
eV
Raw total energy
-61.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
10.8345
Total magnetisation
5.1372
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

VHRu3 V3Ru5 NpH5Ru VH2

Computed at

2025-05-27 21:03:03

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: agm007742004).

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 agm007742004
data_agm007742004
_cell_length_a     4.53305
_cell_length_b     4.54459
_cell_length_c     5.31278
_cell_angle_alpha  106.23590
_cell_angle_beta   89.37881
_cell_angle_gamma  120.65228
_cell_volume       89.24366
_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 0.57555 0.99247 0.45419 1.00000
  V1 V 0.02265 0.87121 0.91875 1.00000
  H1 H 0.10991 0.56681 0.62339 1.00000
  H2 H 0.66070 0.95887 0.86777 1.00000
  H3 H 0.98404 0.79892 0.26257 1.00000
  H4 H 0.62154 0.54863 0.62318 1.00000
  H5 H 0.35459 0.36327 0.14715 1.00000
  H6 H 0.10829 0.06194 0.63964 1.00000
  Ru1 Ru 0.33048 0.50837 0.84866 1.00000
  Ru2 Ru 0.73410 0.32895 0.11496 1.00000
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