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Zr5Ni3

Alexandria ALEX

Alex-ID: agm005498056 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr5Ni3
Alex-ID
agm005498056
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.62
ų
Cell a
5.6701
Å
Cell b
5.6701
Å
Cell c
4.7437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ni3
Zr
5.00 · 62.5%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-61.1668
eV
Raw total energy
-61.1668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Zr2Ni ZrNi

Computed at

2023-03-19 02:41:54.483532

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: agm005498056).

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 agm005498056
data_agm005498056
_cell_length_a     5.67011
_cell_length_b     5.67011
_cell_length_c     4.74368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.51526
_cell_volume       144.61588
_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
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.73254 0.73254 0.50000 1.00000
  Zr5 Zr 0.26746 0.26746 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.76647 0.23353 0.50000 1.00000
  Ni3 Ni 0.23353 0.76647 0.50000 1.00000
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