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HEAS Data Platform · Materials Science Database

Zr2AlNi8

Alexandria ALEX

Alex-ID: agm005508462 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr2AlNi8
Alex-ID
agm005508462
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
147.56
ų
Cell a
3.7455
Å
Cell b
3.7455
Å
Cell c
10.5186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlNi8
Al
1.00 · 9.1%
Ni
8.00 · 72.7%
Zr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-70.6173
eV
Raw total energy
-70.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

Al5Ni11 Al3Ni5 ZrNi3

Computed at

2023-03-15 10:34:22.965871

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: agm005508462).

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 agm005508462
data_agm005508462
_cell_length_a     3.74547
_cell_length_b     3.74547
_cell_length_c     10.51862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.56137
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.32168 1.00000
  Ni4 Ni 0.50000 0.50000 0.67832 1.00000
  Ni5 Ni 0.00000 0.50000 0.14309 1.00000
  Ni6 Ni 0.50000 0.00000 0.14309 1.00000
  Ni7 Ni 0.00000 0.50000 0.85691 1.00000
  Ni8 Ni 0.50000 0.00000 0.85691 1.00000
  Zr1 Zr 0.00000 0.00000 0.31920 1.00000
  Zr2 Zr 0.00000 0.00000 0.68080 1.00000
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