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Zr2Al2Ni

Alexandria ALEX

Alex-ID: agm005506288 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Zr2Al2Ni
Alex-ID
agm005506288
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.54
ų
Cell a
3.6899
Å
Cell b
3.6899
Å
Cell c
14.7288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al2Ni
Zr
4.00 · 40.0%
Al
4.00 · 40.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.8218
eV/atom
Formation energy
0.2413
eV/atom
Corrected total energy
-58.3298
eV
Raw total energy
-58.3298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4528
Total magnetisation
0.7732
μB

Additional Information

Prototype ID

AB2C2_1017_spg129

Decomposition

Zr6Al7 Zr4Al3 ZrAlNi

Computed at

2023-03-19 16:25:24.267194

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: agm005506288).

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 agm005506288
data_agm005506288
_cell_length_a     3.68989
_cell_length_b     3.68989
_cell_length_c     14.72876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.53589
_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 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.65761 1.00000
  Zr4 Zr 0.00000 0.50000 0.34239 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.84519 1.00000
  Al4 Al 0.00000 0.50000 0.15481 1.00000
  Ni1 Ni 0.50000 0.00000 0.16660 1.00000
  Ni2 Ni 0.00000 0.50000 0.83340 1.00000
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