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Zr3Ni4

Alexandria ALEX

Alex-ID: agm005488342 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Ni4
Alex-ID
agm005488342
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.03
ų
Cell a
10.4634
Å
Cell b
10.4634
Å
Cell c
10.4634
Å
α angle
161.86
°
β angle
161.86
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ni4
Zr
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-50.8635
eV
Raw total energy
-50.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
6.6659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

ZrNi ZrNi3

Computed at

2023-03-19 10:04:48.527795

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: agm005488342).

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 agm005488342
data_agm005488342
_cell_length_a     10.46340
_cell_length_b     10.46340
_cell_length_c     10.46340
_cell_angle_alpha  161.85801
_cell_angle_beta   161.85801
_cell_angle_gamma  25.76618
_cell_volume       111.02977
_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 0.69776 0.69776 0.00000 1.00000
  Zr3 Zr 0.30224 0.30224 0.00000 1.00000
  Ni1 Ni 0.86666 0.86666 0.00000 1.00000
  Ni2 Ni 0.56685 0.56685 0.00000 1.00000
  Ni3 Ni 0.43315 0.43315 0.00000 1.00000
  Ni4 Ni 0.13334 0.13334 0.00000 1.00000
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