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HEAS Data Platform · Materials Science Database

Nb3VZn12

Alexandria ALEX

Alex-ID: agm045609446 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nb3VZn12
Alex-ID
agm045609446
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.18
ų
Cell a
3.9219
Å
Cell b
3.9219
Å
Cell c
15.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3VZn12
Nb
3.00 · 18.8%
V
1.00 · 6.3%
Zn
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-56.6348
eV
Raw total energy
-56.6348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6067
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C12_273_spg2

Decomposition

Nb3VZn12

Computed at

2025-01-29 17:36:26

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: agm045609446).

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 agm045609446
data_agm045609446
_cell_length_a     3.92189
_cell_length_b     3.92189
_cell_length_c     15.61511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.18003
_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 0.24646 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.75354 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 0.24625 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.75375 1.00000
  Zn5 Zn 0.50000 0.00000 0.11940 1.00000
  Zn6 Zn 0.50000 0.00000 0.37322 1.00000
  Zn7 Zn 0.50000 0.00000 0.62678 1.00000
  Zn8 Zn 0.50000 0.00000 0.88060 1.00000
  Zn9 Zn 0.00000 0.50000 0.11940 1.00000
  Zn10 Zn 0.00000 0.50000 0.37322 1.00000
  Zn11 Zn 0.00000 0.50000 0.62678 1.00000
  Zn12 Zn 0.00000 0.50000 0.88060 1.00000
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