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ZrNb

Alexandria ALEX

Alex-ID: agm051661689 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrNb
Alex-ID
agm051661689
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.15
ų
Cell a
7.8943
Å
Cell b
7.8943
Å
Cell c
7.8943
Å
α angle
144.61
°
β angle
144.61
°
γ angle
50.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb
Zr
4.00 · 50.0%
Nb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-74.0009
eV
Raw total energy
-74.0009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.9627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1060_spg1

Decomposition

ZrNb17 Zr

Computed at

2024-10-15 15:08:45.546851

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: agm051661689).

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 agm051661689
data_agm051661689
_cell_length_a     7.89433
_cell_length_b     7.89433
_cell_length_c     7.89433
_cell_angle_alpha  144.61078
_cell_angle_beta   144.61078
_cell_angle_gamma  50.91494
_cell_volume       164.14686
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.86427 0.86427 0.00000 1.00000
  Zr3 Zr 0.13573 0.13573 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Nb3 Nb 0.36221 0.36221 0.00000 1.00000
  Nb4 Nb 0.63779 0.63779 0.00000 1.00000
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