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Zr(AlNi2)2

Alexandria ALEX

Alex-ID: agm005516632 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr(AlNi2)2
Alex-ID
agm005516632
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
209.41
ų
Cell a
3.9541
Å
Cell b
3.9540
Å
Cell c
15.4660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AlNi2)2
Ni
8.00 · 57.1%
Al
4.00 · 28.6%
Zr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2937
eV/atom
Formation energy
-0.3039
eV/atom
Corrected total energy
-82.6039
eV
Raw total energy
-82.6039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
8.1893
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_591_spg164

Decomposition

Al3Ni5 Zr6Al7Ni16 AlNi

Computed at

2023-07-14 03:41:21

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: agm005516632).

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 agm005516632
data_agm005516632
_cell_length_a     3.95409
_cell_length_b     3.95401
_cell_length_c     15.46605
_cell_angle_alpha  90.00047
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00066
_cell_volume       209.40720
_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
  Ni1 Ni 0.66667 0.33333 0.80772 1.00000
  Ni2 Ni 0.33333 0.66667 0.19228 1.00000
  Ni3 Ni 0.66666 0.33333 0.45620 1.00000
  Ni4 Ni 0.33334 0.66667 0.54380 1.00000
  Ni5 Ni 0.66667 0.33333 0.28271 1.00000
  Ni6 Ni 0.33333 0.66667 0.71729 1.00000
  Ni7 Ni 0.66667 0.33333 0.96357 1.00000
  Ni8 Ni 0.33333 0.66667 0.03643 1.00000
  Al1 Al 0.00000 0.00000 0.23560 1.00000
  Al2 Al 1.00000 1.00000 0.76440 1.00000
  Al3 Al 0.66667 0.33334 0.11861 1.00000
  Al4 Al 0.33333 0.66666 0.88139 1.00000
  Zr1 Zr 0.66667 0.33334 0.62673 1.00000
  Zr2 Zr 0.33333 0.66666 0.37327 1.00000
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