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Nb5V3H2

Alexandria ALEX

Alex-ID: agm006355437 · Space group: Ibam (#72)

Basic Information

Formula
Nb5V3H2
Alex-ID
agm006355437
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
275.38
ų
Cell a
7.9910
Å
Cell b
7.9910
Å
Cell c
7.9910
Å
α angle
132.85
°
β angle
131.33
°
γ angle
70.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5V3H2
Nb
10.00 · 50.0%
V
6.00 · 30.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-169.8174
eV
Raw total energy
-169.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
23.6359
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C5_111_spg72

Decomposition

Nb3H2 Nb2H NbV2

Computed at

2024-10-15 10:15:10.620299

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: agm006355437).

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 agm006355437
data_agm006355437
_cell_length_a     7.99099
_cell_length_b     7.99099
_cell_length_c     7.99099
_cell_angle_alpha  132.84912
_cell_angle_beta   131.33475
_cell_angle_gamma  70.09100
_cell_volume       275.37800
_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 0.50000 0.25000 0.75000 1.00000
  Nb2 Nb 0.50000 0.75000 0.25000 1.00000
  Nb3 Nb 0.24994 0.49994 0.25000 1.00000
  Nb4 Nb 0.75006 0.00006 0.25000 1.00000
  Nb5 Nb 0.75006 0.50006 0.75000 1.00000
  Nb6 Nb 0.24994 0.99994 0.75000 1.00000
  Nb7 Nb 0.86913 0.62533 0.24380 1.00000
  Nb8 Nb 0.13087 0.37467 0.75620 1.00000
  Nb9 Nb 0.38154 0.12533 0.25620 1.00000
  Nb10 Nb 0.61846 0.87467 0.74380 1.00000
  V1 V 0.00000 0.25000 0.25000 1.00000
  V2 V 0.00000 0.75000 0.75000 1.00000
  V3 V 0.13484 0.87338 0.26146 1.00000
  V4 V 0.86516 0.12662 0.73854 1.00000
  V5 V 0.61192 0.37338 0.23854 1.00000
  V6 V 0.38808 0.62662 0.76146 1.00000
  H1 H 0.08802 0.57198 0.51605 1.00000
  H2 H 0.91198 0.42802 0.48395 1.00000
  H3 H 0.05593 0.07198 0.98395 1.00000
  H4 H 0.94407 0.92802 0.01605 1.00000
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