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Nb2VZn9

Alexandria ALEX

Alex-ID: agm054262016 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb2VZn9
Alex-ID
agm054262016
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.11
ų
Cell a
3.9126
Å
Cell b
3.9126
Å
Cell c
11.7003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VZn9
Nb
2.00 · 16.7%
V
1.00 · 8.3%
Zn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.1103
eV/atom
Corrected total energy
-42.0859
eV
Raw total energy
-42.0859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2151
Total magnetisation
0.7103
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

Nb3VZn12 VZn3

Computed at

2024-12-04 16:47:58

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: agm054262016).

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 agm054262016
data_agm054262016
_cell_length_a     3.91257
_cell_length_b     3.91257
_cell_length_c     11.70027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.11003
_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 0.00000 0.00000 0.33071 1.00000
  Nb2 Nb 0.00000 0.00000 0.66929 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.33041 1.00000
  Zn3 Zn 0.50000 0.50000 0.66959 1.00000
  Zn4 Zn 0.50000 0.00000 0.16035 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.83965 1.00000
  Zn7 Zn 0.00000 0.50000 0.16035 1.00000
  Zn8 Zn 0.00000 0.50000 0.50000 1.00000
  Zn9 Zn 0.00000 0.50000 0.83965 1.00000
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