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Zn3(Ni2Ir)2

Alexandria ALEX

Alex-ID: agm005657140 · Space group: C2/m (#12)

Basic Information

Formula
Zn3(Ni2Ir)2
Alex-ID
agm005657140
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.16
ų
Cell a
3.6800
Å
Cell b
5.8090
Å
Cell c
6.9578
Å
α angle
114.45
°
β angle
74.67
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(Ni2Ir)2
Zn
3.00 · 33.3%
Ni
4.00 · 44.4%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-45.2729
eV
Raw total energy
-45.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.1391
Total magnetisation
0.8038
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

NiIr ZnNi Ir

Computed at

2023-06-27 18:19:32.128497

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: agm005657140).

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 agm005657140
data_agm005657140
_cell_length_a     3.68005
_cell_length_b     5.80898
_cell_length_c     6.95782
_cell_angle_alpha  114.44753
_cell_angle_beta   74.66545
_cell_angle_gamma  71.53332
_cell_volume       114.16346
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.55148 0.56873 0.32830 1.00000
  Zn3 Zn 0.44852 0.43127 0.67170 1.00000
  Ni1 Ni 0.89073 0.88668 0.33185 1.00000
  Ni2 Ni 0.10927 0.11332 0.66815 1.00000
  Ni3 Ni 0.67081 0.66032 0.99805 1.00000
  Ni4 Ni 0.32919 0.33968 0.00195 1.00000
  Ir1 Ir 0.77027 0.78908 0.67036 1.00000
  Ir2 Ir 0.22973 0.21092 0.32964 1.00000
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