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Zr2AlNi

Alexandria ALEX

Alex-ID: agm005491480 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Zr2AlNi
Alex-ID
agm005491480
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
165.09
ų
Cell a
4.1002
Å
Cell b
4.1002
Å
Cell c
11.3390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlNi
Zr
4.00 · 50.0%
Al
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5533
eV/atom
Formation energy
0.0577
eV/atom
Corrected total energy
-52.7901
eV
Raw total energy
-52.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3520
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

Zr2Ni Zr3Al ZrAlNi

Computed at

2023-03-18 08:09:27.251458

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: agm005491480).

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 agm005491480
data_agm005491480
_cell_length_a     4.10023
_cell_length_b     4.10023
_cell_length_c     11.33898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.09033
_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 0.66667 0.33333 0.59841 1.00000
  Zr2 Zr 0.33333 0.66667 0.09841 1.00000
  Zr3 Zr 0.33333 0.66667 0.40159 1.00000
  Zr4 Zr 0.66667 0.33333 0.90159 1.00000
  Al1 Al 0.66667 0.33333 0.25000 1.00000
  Al2 Al 0.33333 0.66667 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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