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NbV3

Alexandria ALEX

Alex-ID: agm003296356 · Space group: R-3m (#166)

Basic Information

Formula
NbV3
Alex-ID
agm003296356
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.06
ų
Cell a
5.1475
Å
Cell b
5.1475
Å
Cell c
8.4723
Å
α angle
90.02
°
β angle
107.66
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV3
Nb
3.00 · 25.0%
V
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.1019
eV/atom
Corrected total energy
-111.0534
eV
Raw total energy
-111.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.4095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

NbV2 V

Computed at

2022-01-17 10:43:43.493479

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: agm003296356).

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 agm003296356
data_agm003296356
_cell_length_a     5.14754
_cell_length_b     5.14754
_cell_length_c     8.47229
_cell_angle_alpha  90.01841
_cell_angle_beta   107.65958
_cell_angle_gamma  120.01142
_cell_volume       182.06015
_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 0.28925 0.14454 0.43379 1.00000
  Nb2 Nb 0.71075 0.85546 0.56621 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66451 0.08097 0.24776 1.00000
  V2 V 0.16678 0.58324 0.24776 1.00000
  V3 V 0.66446 0.58346 0.24791 1.00000
  V4 V 0.00000 0.50000 0.50000 1.00000
  V5 V 0.33485 0.66736 0.00221 1.00000
  V6 V 0.66515 0.33264 0.99779 1.00000
  V7 V 0.83322 0.41676 0.75224 1.00000
  V8 V 0.33549 0.91903 0.75224 1.00000
  V9 V 0.33554 0.41654 0.75209 1.00000
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