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Zr2AlNi2

Alexandria ALEX

Alex-ID: agm005507256 · Space group: C2/c (#15)

Basic Information

Formula
Zr2AlNi2
Alex-ID
agm005507256
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.70
ų
Cell a
5.3223
Å
Cell b
5.3223
Å
Cell c
7.7544
Å
α angle
64.32
°
β angle
64.32
°
γ angle
58.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlNi2
Zr
4.00 · 40.0%
Al
2.00 · 20.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-67.9602
eV
Raw total energy
-67.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.1368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_68_spg15

Decomposition

ZrAlNi ZrNi

Computed at

2023-03-19 16:38:44.585571

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: agm005507256).

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 agm005507256
data_agm005507256
_cell_length_a     5.32226
_cell_length_b     5.32226
_cell_length_c     7.75441
_cell_angle_alpha  64.32219
_cell_angle_beta   64.32219
_cell_angle_gamma  58.59603
_cell_volume       162.69899
_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 0.75364 0.01249 0.98135 1.00000
  Zr2 Zr 0.98751 0.24636 0.51865 1.00000
  Zr3 Zr 0.24636 0.98751 0.01865 1.00000
  Zr4 Zr 0.01249 0.75364 0.48135 1.00000
  Al1 Al 0.62142 0.37858 0.25000 1.00000
  Al2 Al 0.37858 0.62142 0.75000 1.00000
  Ni1 Ni 0.54497 0.83361 0.36200 1.00000
  Ni2 Ni 0.16639 0.45503 0.13800 1.00000
  Ni3 Ni 0.45503 0.16639 0.63800 1.00000
  Ni4 Ni 0.83361 0.54497 0.86200 1.00000
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