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NbV2H3

Alexandria ALEX

Alex-ID: agm003418264 · Space group: P2_1/m (#11)

Basic Information

Formula
NbV2H3
Alex-ID
agm003418264
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
104.48
ų
Cell a
2.9864
Å
Cell b
4.6893
Å
Cell c
7.5214
Å
α angle
82.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV2H3
Nb
2.00 · 16.7%
V
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.1453
eV/atom
Corrected total energy
-77.7962
eV
Raw total energy
-77.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
8.2040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1318_spg11

Decomposition

VH NbH

Computed at

2022-02-13 08:02:53.539535

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: agm003418264).

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 agm003418264
data_agm003418264
_cell_length_a     2.98637
_cell_length_b     4.68932
_cell_length_c     7.52136
_cell_angle_alpha  82.71423
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.47895
_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 0.25000 0.77033 0.88120 1.00000
  Nb2 Nb 0.75000 0.22967 0.11880 1.00000
  V1 V 0.25000 0.23464 0.47236 1.00000
  V2 V 0.75000 0.76536 0.52764 1.00000
  V3 V 0.75000 0.29848 0.74850 1.00000
  V4 V 0.25000 0.70152 0.25150 1.00000
  H1 H 0.75000 0.92026 0.73482 1.00000
  H2 H 0.25000 0.07974 0.26518 1.00000
  H3 H 0.75000 0.49093 0.35373 1.00000
  H4 H 0.25000 0.50907 0.64627 1.00000
  H5 H 0.25000 0.28173 0.91995 1.00000
  H6 H 0.75000 0.71827 0.08005 1.00000
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