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Nb2V5H2

Alexandria ALEX

Alex-ID: agm007117495 · Space group: P1 (#1)

Basic Information

Formula
Nb2V5H2
Alex-ID
agm007117495
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.69
ų
Cell a
2.7577
Å
Cell b
2.7825
Å
Cell c
15.4388
Å
α angle
82.44
°
β angle
82.79
°
γ angle
69.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V5H2
Nb
2.00 · 22.2%
V
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.0865
eV/atom
Corrected total energy
-72.9903
eV
Raw total energy
-72.9903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1425_spg2

Decomposition

V3H2 NbV2 NbH

Computed at

2025-05-27 15:45:57

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: agm007117495).

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 agm007117495
data_agm007117495
_cell_length_a     2.75773
_cell_length_b     2.78248
_cell_length_c     15.43883
_cell_angle_alpha  82.43962
_cell_angle_beta   82.79370
_cell_angle_gamma  69.63610
_cell_volume       109.69241
_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 0.84990 0.90533 0.26733 1.00000
  Nb2 Nb 0.13138 0.17955 0.72572 1.00000
  V1 V 0.55763 0.60354 0.87183 1.00000
  V2 V 0.42058 0.48068 0.12209 1.00000
  V3 V 0.27025 0.31811 0.43047 1.00000
  V4 V 0.70272 0.74891 0.56121 1.00000
  V5 V 0.99142 0.04527 0.99709 1.00000
  H1 H 0.92565 0.97421 0.38903 1.00000
  H2 H 0.15048 0.74440 0.63521 1.00000
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