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ZrNb2

Alexandria ALEX

Alex-ID: agm034998397 · Space group: P4/mmm (#123)

Basic Information

Formula
ZrNb2
Alex-ID
agm034998397
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
118.20
ų
Cell a
3.3822
Å
Cell b
3.3822
Å
Cell c
10.3331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNb2
Zr
2.00 · 33.3%
Nb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-56.9689
eV
Raw total energy
-56.9689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8406
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_43_spg47

Decomposition

ZrNb17 Zr

Computed at

2024-10-23 01:26:31.253522

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: agm034998397).

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 agm034998397
data_agm034998397
_cell_length_a     3.38219
_cell_length_b     3.38219
_cell_length_c     10.33309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.20247
_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 0.50000 0.83122 1.00000
  Zr2 Zr 0.50000 0.50000 0.16878 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.65086 1.00000
  Nb4 Nb 0.00000 0.00000 0.34914 1.00000
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