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HEAS Data Platform · Materials Science Database

ZrAlNi

Alexandria ALEX

Alex-ID: agm005484990 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ZrAlNi
Alex-ID
agm005484990
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
100.72
ų
Cell a
3.9706
Å
Cell b
3.9706
Å
Cell c
6.3884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlNi
Zr
2.00 · 33.3%
Al
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.4781
eV/atom
Corrected total energy
-39.0237
eV
Raw total energy
-39.0237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9868
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

ZrAlNi

Computed at

2023-03-18 04:58:50.682538

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: agm005484990).

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 agm005484990
data_agm005484990
_cell_length_a     3.97064
_cell_length_b     3.97064
_cell_length_c     6.38839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.71946
_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 0.50000 0.00000 0.31883 1.00000
  Zr2 Zr 0.00000 0.50000 0.68117 1.00000
  Al1 Al 0.50000 0.00000 0.78176 1.00000
  Al2 Al 0.00000 0.50000 0.21824 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
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