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ZrAlNi2

Alexandria ALEX

Alex-ID: agm005488583 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
ZrAlNi2
Alex-ID
agm005488583
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.94
ų
Cell a
4.0342
Å
Cell b
4.0342
Å
Cell c
8.6519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlNi2
Zr
2.00 · 25.0%
Al
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
-0.3791
eV/atom
Corrected total energy
-50.7558
eV
Raw total energy
-50.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

ZrAlNi2

Computed at

2023-03-18 08:08:43.466729

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: agm005488583).

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 agm005488583
data_agm005488583
_cell_length_a     4.03422
_cell_length_b     4.03422
_cell_length_c     8.65186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.94344
_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 0.62485 1.00000
  Zr2 Zr 0.33333 0.66667 0.37515 1.00000
  Al1 Al 0.00000 0.00000 0.15280 1.00000
  Al2 Al 0.00000 0.00000 0.84720 1.00000
  Ni1 Ni 0.66667 0.33333 0.93968 1.00000
  Ni2 Ni 0.33333 0.66667 0.06032 1.00000
  Ni3 Ni 0.66667 0.33333 0.23963 1.00000
  Ni4 Ni 0.33333 0.66667 0.76037 1.00000
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