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ZrNi2

Alexandria ALEX

Alex-ID: agm005446086 · Space group: Cmcm (#63)

Basic Information

Formula
ZrNi2
Alex-ID
agm005446086
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.31
ų
Cell a
4.8271
Å
Cell b
4.8271
Å
Cell c
5.0390
Å
α angle
89.98
°
β angle
89.98
°
γ angle
48.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNi2
Zr
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.4449
eV/atom
Corrected total energy
-42.9014
eV
Raw total energy
-42.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.3625
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_3043_spg63

Decomposition

ZrNi ZrNi3

Computed at

2023-03-22 21:29:56.220430

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: agm005446086).

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 agm005446086
data_agm005446086
_cell_length_a     4.82706
_cell_length_b     4.82706
_cell_length_c     5.03903
_cell_angle_alpha  89.98435
_cell_angle_beta   89.98435
_cell_angle_gamma  48.04156
_cell_volume       87.31127
_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 0.30109 0.30109 0.24995 1.00000
  Zr2 Zr 0.69891 0.69891 0.75005 1.00000
  Ni1 Ni 0.40375 0.40375 0.74997 1.00000
  Ni2 Ni 0.59625 0.59625 0.25003 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
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