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Zr3(ZnNi2)2

Alexandria ALEX

Alex-ID: agm014276154 · Space group: Amm2 (#38)

Basic Information

Formula
Zr3(ZnNi2)2
Alex-ID
agm014276154
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
139.04
ų
Cell a
6.7940
Å
Cell b
6.7940
Å
Cell c
3.4691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ZnNi2)2
Zr
3.00 · 33.3%
Zn
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.4149
eV/atom
Corrected total energy
-55.0705
eV
Raw total energy
-55.0705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.4214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1853_spg8

Decomposition

ZrZnNi ZrNi3 ZrNi

Computed at

2025-01-18 14:52:56

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: agm014276154).

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 agm014276154
data_agm014276154
_cell_length_a     6.79401
_cell_length_b     6.79401
_cell_length_c     3.46906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.73888
_cell_volume       139.03725
_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 0.58182 0.58182 0.00000 1.00000
  Zr2 Zr 0.01131 0.40084 0.00000 1.00000
  Zr3 Zr 0.40084 0.01131 0.00000 1.00000
  Zn1 Zn 0.00075 0.74432 0.50000 1.00000
  Zn2 Zn 0.74432 0.00075 0.50000 1.00000
  Ni1 Ni 0.67116 0.33703 0.50000 1.00000
  Ni2 Ni 0.33703 0.67116 0.50000 1.00000
  Ni3 Ni 0.99703 0.99703 0.00000 1.00000
  Ni4 Ni 0.25583 0.25583 0.50000 1.00000
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