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ZnIr2Au

Alexandria ALEX

Alex-ID: agm002905018 · Space group: I-42d (#122)

Basic Information

Formula
ZnIr2Au
Alex-ID
agm002905018
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
133.38
ų
Cell a
3.7467
Å
Cell b
3.7467
Å
Cell c
9.8644
Å
α angle
79.05
°
β angle
79.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIr2Au
Zn
2.00 · 25.0%
Ir
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5631
eV/atom
Formation energy
0.4520
eV/atom
Corrected total energy
-40.9394
eV
Raw total energy
-40.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZnIr ZnAu3 Ir

Computed at

2017-02-24 02:35:40

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: agm002905018).

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 agm002905018
data_agm002905018
_cell_length_a     3.74667
_cell_length_b     3.74667
_cell_length_c     9.86443
_cell_angle_alpha  79.05260
_cell_angle_beta   79.05260
_cell_angle_gamma  90.00000
_cell_volume       133.38459
_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 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.61220 0.12500 0.25000 1.00000
  Ir2 Ir 0.13780 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.38780 0.75000 1.00000
  Ir4 Ir 0.87500 0.86220 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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