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Zr4Nb3V

Alexandria ALEX

Alex-ID: agm051048675 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr4Nb3V
Alex-ID
agm051048675
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.75
ų
Cell a
4.8444
Å
Cell b
4.8444
Å
Cell c
6.8497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Nb3V
Zr
4.00 · 50.0%
Nb
3.00 · 37.5%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-72.4279
eV
Raw total energy
-72.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6052
Total magnetisation
2.2046
μB

Additional Information

Prototype ID

AB3C4_10_spg215

Decomposition

NbV2 Zr ZrNb17

Computed at

2024-10-23 00:25:34.245394

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: agm051048675).

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 agm051048675
data_agm051048675
_cell_length_a     4.84437
_cell_length_b     4.84437
_cell_length_c     6.84973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.74897
_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
  Zr1 Zr 0.50000 0.00000 0.25315 1.00000
  Zr2 Zr 0.50000 0.00000 0.74685 1.00000
  Zr3 Zr 0.00000 0.50000 0.25315 1.00000
  Zr4 Zr 0.00000 0.50000 0.74685 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
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