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NbVH3

Alexandria ALEX

Alex-ID: agm007409079 · Space group: P2_1/c (#14)

Basic Information

Formula
NbVH3
Alex-ID
agm007409079
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
158.68
ų
Cell a
5.8865
Å
Cell b
4.8363
Å
Cell c
5.9560
Å
α angle
90.00
°
β angle
110.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbVH3
Nb
4.00 · 20.0%
V
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-119.6460
eV
Raw total energy
-119.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.4527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_637_spg14

Decomposition

VH2 NbH

Computed at

2025-05-28 01:11:29

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: agm007409079).

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 agm007409079
data_agm007409079
_cell_length_a     5.88645
_cell_length_b     4.83633
_cell_length_c     5.95604
_cell_angle_alpha  90.00000
_cell_angle_beta   110.63963
_cell_angle_gamma  90.00000
_cell_volume       158.67845
_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 0.35833 0.74633 0.86361 1.00000
  Nb2 Nb 0.64167 0.25367 0.13639 1.00000
  Nb3 Nb 0.64167 0.24633 0.63639 1.00000
  Nb4 Nb 0.35833 0.75367 0.36361 1.00000
  V1 V 0.12611 0.24583 0.11432 1.00000
  V2 V 0.87389 0.75417 0.88568 1.00000
  V3 V 0.87389 0.74583 0.38568 1.00000
  V4 V 0.12611 0.25417 0.61432 1.00000
  H1 H 0.37174 0.00759 0.12047 1.00000
  H2 H 0.62826 0.99241 0.87953 1.00000
  H3 H 0.62826 0.50759 0.37953 1.00000
  H4 H 0.37174 0.49241 0.62047 1.00000
  H5 H 0.29911 0.36340 0.93027 1.00000
  H6 H 0.70089 0.63660 0.06973 1.00000
  H7 H 0.70089 0.86340 0.56973 1.00000
  H8 H 0.29911 0.13660 0.43027 1.00000
  H9 H 0.97729 0.10624 0.81388 1.00000
  H10 H 0.02271 0.89376 0.18612 1.00000
  H11 H 0.02271 0.60624 0.68612 1.00000
  H12 H 0.97729 0.39376 0.31388 1.00000
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