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Np2VH6

Alexandria ALEX

Alex-ID: agm005778903 · Space group: Fm-3m (#225)

Basic Information

Formula
Np2VH6
Alex-ID
agm005778903
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
172.51
ų
Cell a
4.9592
Å
Cell b
4.9600
Å
Cell c
7.0133
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2VH6
Np
4.00 · 22.2%
V
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-113.4406
eV
Raw total energy
-113.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.2822
Total magnetisation
13.9864
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

V3H2 Np NpH3

Computed at

2023-07-07 09:33:58.031455

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: agm005778903).

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 agm005778903
data_agm005778903
_cell_length_a     4.95919
_cell_length_b     4.96003
_cell_length_c     7.01332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00511
_cell_angle_gamma  90.00000
_cell_volume       172.51165
_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 0.99998 0.50012 0.74996 1.00000
  Np2 Np 0.50002 0.00012 0.75004 1.00000
  Np3 Np 0.49998 0.99988 0.24996 1.00000
  Np4 Np 0.00002 0.49988 0.25004 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00004 0.99965 0.24217 1.00000
  H2 H 0.74205 0.74227 0.50002 1.00000
  H3 H 0.75778 0.75790 0.00007 1.00000
  H4 H 0.74222 0.25790 0.49993 1.00000
  H5 H 0.75795 0.24227 0.99998 1.00000
  H6 H 0.49996 0.49965 0.25783 1.00000
  H7 H 0.99996 0.00035 0.75783 1.00000
  H8 H 0.25795 0.25773 0.49998 1.00000
  H9 H 0.24222 0.24210 0.99993 1.00000
  H10 H 0.25778 0.74210 0.50007 1.00000
  H11 H 0.24205 0.75773 0.00002 1.00000
  H12 H 0.50004 0.50035 0.74217 1.00000
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