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Zr5Nb6V

Alexandria ALEX

Alex-ID: agm064458996 · Space group: Immm (#71)

Basic Information

Formula
Zr5Nb6V
Alex-ID
agm064458996
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.86
ų
Cell a
8.3424
Å
Cell b
8.3424
Å
Cell c
8.3424
Å
α angle
146.97
°
β angle
130.65
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Nb6V
Zr
5.00 · 41.7%
Nb
6.00 · 50.0%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-111.0002
eV
Raw total energy
-111.0002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

NbV2 Zr ZrNb17

Computed at

2024-10-23 00:53:51.002121

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: agm064458996).

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 agm064458996
data_agm064458996
_cell_length_a     8.34239
_cell_length_b     8.34239
_cell_length_c     8.34239
_cell_angle_alpha  146.97352
_cell_angle_beta   130.64646
_cell_angle_gamma  60.67201
_cell_volume       237.85795
_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 0.32814 0.32814 0.00000 1.00000
  Zr2 Zr 0.16484 0.66484 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.83516 0.33516 0.50000 1.00000
  Zr5 Zr 0.67186 0.67186 0.00000 1.00000
  Nb1 Nb 0.42005 0.15114 0.26892 1.00000
  Nb2 Nb 0.88222 0.15114 0.73108 1.00000
  Nb3 Nb 0.27702 0.50000 0.77702 1.00000
  Nb4 Nb 0.72298 0.50000 0.22298 1.00000
  Nb5 Nb 0.11778 0.84886 0.26892 1.00000
  Nb6 Nb 0.57995 0.84886 0.73108 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
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