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NbV11

Alexandria ALEX

Alex-ID: agm066418923 · Space group: Immm (#71)

Basic Information

Formula
NbV11
Alex-ID
agm066418923
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.08
ų
Cell a
7.4007
Å
Cell b
7.4007
Å
Cell c
7.4007
Å
α angle
146.28
°
β angle
131.45
°
γ angle
60.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV11
Nb
1.00 · 8.3%
V
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-110.1283
eV
Raw total energy
-110.1283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
23.9615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

NbV2 V

Computed at

2024-10-22 23:48:45.567598

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: agm066418923).

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 agm066418923
data_agm066418923
_cell_length_a     7.40068
_cell_length_b     7.40068
_cell_length_c     7.40068
_cell_angle_alpha  146.27642
_cell_angle_beta   131.45324
_cell_angle_gamma  60.41368
_cell_volume       167.08175
_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 0.00000 0.50000 1.00000
  V1 V 0.92569 0.17083 0.75486 1.00000
  V2 V 0.41598 0.17083 0.24514 1.00000
  V3 V 0.76056 0.50000 0.26056 1.00000
  V4 V 0.23944 0.50000 0.73944 1.00000
  V5 V 0.58402 0.82917 0.75486 1.00000
  V6 V 0.07431 0.82917 0.24514 1.00000
  V7 V 0.32938 0.32938 0.00000 1.00000
  V8 V 0.16737 0.66737 0.50000 1.00000
  V9 V 0.00000 0.00000 0.00000 1.00000
  V10 V 0.83263 0.33263 0.50000 1.00000
  V11 V 0.67062 0.67062 0.00000 1.00000
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