Navigation

HEAS Data Platform · Materials Science Database

Zr3Ni5

Alexandria ALEX

Alex-ID: agm005495678 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Ni5
Alex-ID
agm005495678
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.39
ų
Cell a
5.3394
Å
Cell b
5.3394
Å
Cell c
4.4233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni5
Zr
3.00 · 37.5%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-57.2482
eV
Raw total energy
-57.2482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
6.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

ZrNi ZrNi3

Computed at

2023-03-19 02:43:19.546838

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: agm005495678).

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 agm005495678
data_agm005495678
_cell_length_a     5.33944
_cell_length_b     5.33944
_cell_length_c     4.42330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71906
_cell_volume       121.39031
_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 0.00000 1.00000
  Zr2 Zr 0.79270 0.20730 0.50000 1.00000
  Zr3 Zr 0.20730 0.79270 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.70472 0.70472 0.50000 1.00000
  Ni5 Ni 0.29528 0.29528 0.50000 1.00000
Get direct link