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Nb(VB2)2

Alexandria ALEX

Alex-ID: agm005968340 · Space group: Immm (#71)

Basic Information

Formula
Nb(VB2)2
Alex-ID
agm005968340
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
64.77
ų
Cell a
3.0420
Å
Cell b
3.1647
Å
Cell c
7.0771
Å
α angle
102.92
°
β angle
102.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(VB2)2
Nb
1.00 · 14.3%
B
4.00 · 57.1%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.7928
eV/atom
Corrected total energy
-60.5665
eV
Raw total energy
-60.5665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4100
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

V3B4 Nb3B4

Computed at

2023-09-01 19:55:11

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: agm005968340).

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 agm005968340
data_agm005968340
_cell_length_a     3.04200
_cell_length_b     3.16474
_cell_length_c     7.07714
_cell_angle_alpha  102.91992
_cell_angle_beta   102.41067
_cell_angle_gamma  90.00000
_cell_volume       64.77317
_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 0.00000 1.00000
  B1 B 0.64052 0.64052 0.28104 1.00000
  B2 B 0.35948 0.35948 0.71896 1.00000
  B3 B 0.06970 0.56970 0.13940 1.00000
  B4 B 0.93030 0.43030 0.86060 1.00000
  V1 V 0.81160 0.81160 0.62320 1.00000
  V2 V 0.18840 0.18840 0.37680 1.00000
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