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Zr2Al5Ni

Alexandria ALEX

Alex-ID: agm005491424 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2Al5Ni
Alex-ID
agm005491424
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.59
ų
Cell a
7.5923
Å
Cell b
7.5923
Å
Cell c
7.5923
Å
α angle
146.38
°
β angle
146.38
°
γ angle
48.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al5Ni
Zr
2.00 · 25.0%
Al
5.00 · 62.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2621
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-44.1480
eV
Raw total energy
-44.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Zr6Al16Ni7 ZrAl3 ZrAl2

Computed at

2023-03-18 07:59:09.274880

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: agm005491424).

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 agm005491424
data_agm005491424
_cell_length_a     7.59232
_cell_length_b     7.59232
_cell_length_c     7.59232
_cell_angle_alpha  146.38300
_cell_angle_beta   146.38300
_cell_angle_gamma  48.27823
_cell_volume       133.58572
_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 0.24934 0.24934 0.00000 1.00000
  Zr2 Zr 0.75066 0.75066 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.10563 0.60563 0.50000 1.00000
  Al3 Al 0.60563 0.10563 0.50000 1.00000
  Al4 Al 0.89437 0.39437 0.50000 1.00000
  Al5 Al 0.39437 0.89437 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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