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Nb2VH6

Alexandria ALEX

Alex-ID: agm006406972 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb2VH6
Alex-ID
agm006406972
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.00
ų
Cell a
7.0762
Å
Cell b
7.0762
Å
Cell c
7.0762
Å
α angle
154.41
°
β angle
154.41
°
γ angle
36.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VH6
Nb
2.00 · 22.2%
V
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.3136
eV/atom
Corrected total energy
-51.5193
eV
Raw total energy
-51.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6505
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_6_spg121

Decomposition

NbH2 VH2

Computed at

2024-09-26 07:23:43.551699

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: agm006406972).

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 agm006406972
data_agm006406972
_cell_length_a     7.07622
_cell_length_b     7.07622
_cell_length_c     7.07622
_cell_angle_alpha  154.41346
_cell_angle_beta   154.41346
_cell_angle_gamma  36.49893
_cell_volume       65.99930
_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
  Nb1 Nb 0.33941 0.33941 0.00000 1.00000
  Nb2 Nb 0.66059 0.66059 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92694 0.42694 0.50000 1.00000
  H2 H 0.42694 0.92694 0.50000 1.00000
  H3 H 0.07306 0.57306 0.50000 1.00000
  H4 H 0.75000 0.25000 0.50000 1.00000
  H5 H 0.25000 0.75000 0.50000 1.00000
  H6 H 0.57306 0.07306 0.50000 1.00000
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