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ZrNbNi

Alexandria ALEX

Alex-ID: agm005695271 · Space group: Cmcm (#63)

Basic Information

Formula
ZrNbNi
Alex-ID
agm005695271
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
105.31
ų
Cell a
3.4787
Å
Cell b
3.5770
Å
Cell c
8.6355
Å
α angle
90.00
°
β angle
78.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbNi
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-50.0192
eV
Raw total energy
-50.0192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
6.2749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Nb ZrNi

Computed at

2023-06-18 00:06:46.864518

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: agm005695271).

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 agm005695271
data_agm005695271
_cell_length_a     3.47875
_cell_length_b     3.57695
_cell_length_c     8.63547
_cell_angle_alpha  89.99538
_cell_angle_beta   78.52437
_cell_angle_gamma  90.00028
_cell_volume       105.30567
_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 0.02276 0.29105 0.45511 1.00000
  Zr2 Zr 0.22209 0.79117 0.05719 1.00000
  Nb1 Nb 0.83464 0.29116 0.83094 1.00000
  Nb2 Nb 0.41023 0.79111 0.68136 1.00000
  Ni1 Ni 0.66939 0.29118 0.16329 1.00000
  Ni2 Ni 0.57546 0.79103 0.34901 1.00000
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