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ZrAl3Ni2

Alexandria ALEX

Alex-ID: agm012232633 · Space group: Cmcm (#63)

Basic Information

Formula
ZrAl3Ni2
Alex-ID
agm012232633
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.68
ų
Cell a
5.9536
Å
Cell b
5.9536
Å
Cell c
5.1496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl3Ni2
Zr
2.00 · 16.7%
Al
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.5323
eV/atom
Corrected total energy
-69.0926
eV
Raw total energy
-69.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
7.5067
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_1771_spg15

Decomposition

Zr6Al16Ni7 ZrAlNi AlNi

Computed at

2025-04-13 12:30:06

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: agm012232633).

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 agm012232633
data_agm012232633
_cell_length_a     5.95362
_cell_length_b     5.95362
_cell_length_c     5.14963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.16127
_cell_volume       180.68322
_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 0.88128 0.88128 0.25000 1.00000
  Zr2 Zr 0.11872 0.11872 0.75000 1.00000
  Al1 Al 0.60440 0.94049 0.75000 1.00000
  Al2 Al 0.94049 0.60440 0.75000 1.00000
  Al3 Al 0.39560 0.05951 0.25000 1.00000
  Al4 Al 0.48811 0.48811 0.75000 1.00000
  Al5 Al 0.51189 0.51189 0.25000 1.00000
  Al6 Al 0.05951 0.39560 0.25000 1.00000
  Ni1 Ni 0.72586 0.27414 0.50000 1.00000
  Ni2 Ni 0.72586 0.27414 0.00000 1.00000
  Ni3 Ni 0.27414 0.72586 0.00000 1.00000
  Ni4 Ni 0.27414 0.72586 0.50000 1.00000
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