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Np2(NbH3)3

Alexandria ALEX

Alex-ID: agm006199780 · Space group: C2/m (#12)

Basic Information

Formula
Np2(NbH3)3
Alex-ID
agm006199780
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.93
ų
Cell a
6.3844
Å
Cell b
4.1579
Å
Cell c
5.4751
Å
α angle
89.95
°
β angle
66.85
°
γ angle
109.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2(NbH3)3
Np
2.00 · 14.3%
Nb
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
-0.0393
eV/atom
Corrected total energy
-85.7981
eV
Raw total energy
-85.7981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.0478
Total magnetisation
4.3389
μB

Additional Information

Prototype ID

A2B3C9_748_spg12

Decomposition

NbH NpH3

Computed at

2024-02-02 05:21:50

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: agm006199780).

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 agm006199780
data_agm006199780
_cell_length_a     6.38437
_cell_length_b     4.15786
_cell_length_c     5.47515
_cell_angle_alpha  89.94983
_cell_angle_beta   66.84676
_cell_angle_gamma  109.03155
_cell_volume       124.92792
_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 0.47509 0.73805 0.64488 1.00000
  Np2 Np 0.52491 0.26195 0.35512 1.00000
  Nb1 Nb 0.18089 0.58966 0.22735 1.00000
  Nb2 Nb 1.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.81911 0.41034 0.77265 1.00000
  H1 H 0.85056 0.67258 0.38588 1.00000
  H2 H 0.85106 0.17482 0.38151 1.00000
  H3 H 0.50001 0.00000 1.00000 1.00000
  H4 H 0.14894 0.82519 0.61849 1.00000
  H5 H 0.80823 0.90462 0.77821 1.00000
  H6 H 0.19177 0.09538 0.22179 1.00000
  H7 H 0.14944 0.32742 0.61412 1.00000
  H8 H 0.00000 0.49999 1.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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