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Zr3Zn3Ir2Au

Alexandria ALEX

Alex-ID: agm033440987 · Space group: P-62m (#189)

Basic Information

Formula
Zr3Zn3Ir2Au
Alex-ID
agm033440987
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
158.91
ų
Cell a
7.4210
Å
Cell b
7.4210
Å
Cell c
3.3318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn3Ir2Au
Zr
3.00 · 33.3%
Zn
3.00 · 33.3%
Ir
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.6280
eV/atom
Corrected total energy
-56.1301
eV
Raw total energy
-56.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

ZrZnAu ZrZnIr

Computed at

2024-09-25 06:28:42.983847

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: agm033440987).

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 agm033440987
data_agm033440987
_cell_length_a     7.42104
_cell_length_b     7.42104
_cell_length_c     3.33183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.90703
_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 0.59929 0.59929 0.50000 1.00000
  Zr2 Zr 0.00000 0.40071 0.50000 1.00000
  Zr3 Zr 0.40071 0.00000 0.50000 1.00000
  Zn1 Zn 0.72273 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.72273 0.00000 1.00000
  Zn3 Zn 0.27727 0.27727 0.00000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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