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ZrNb8

Alexandria ALEX

Alex-ID: agm007889367 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrNb8
Alex-ID
agm007889367
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.47
ų
Cell a
7.3057
Å
Cell b
7.3057
Å
Cell c
7.3057
Å
α angle
92.98
°
β angle
92.98
°
γ angle
153.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb8
Zr
1.00 · 11.1%
Nb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-89.0684
eV
Raw total energy
-89.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
15.5342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_60_spg12

Decomposition

ZrNb17 Zr

Computed at

2024-04-24 21:23:18.814426

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: agm007889367).

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 agm007889367
data_agm007889367
_cell_length_a     7.30572
_cell_length_b     7.30572
_cell_length_c     7.30572
_cell_angle_alpha  92.97598
_cell_angle_beta   92.97598
_cell_angle_gamma  153.65852
_cell_volume       168.46941
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.32695 0.32695 0.65391 1.00000
  Nb2 Nb 0.67305 0.67305 0.34609 1.00000
  Nb3 Nb 0.66476 0.00000 0.66476 1.00000
  Nb4 Nb 0.32695 0.67305 0.00000 1.00000
  Nb5 Nb 0.00000 0.33524 0.33524 1.00000
  Nb6 Nb 0.67305 0.32695 0.00000 1.00000
  Nb7 Nb 0.33524 0.00000 0.33524 1.00000
  Nb8 Nb 0.00000 0.66476 0.66476 1.00000
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