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Zn(InAu)2

Alexandria ALEX

Alex-ID: agm002951692 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zn(InAu)2
Alex-ID
agm002951692
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.02
ų
Cell a
4.3700
Å
Cell b
4.3700
Å
Cell c
7.0032
Å
α angle
71.82
°
β angle
71.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InAu)2
Zn
1.00 · 20.0%
Au
2.00 · 40.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3209
eV/atom
Formation energy
0.1072
eV/atom
Corrected total energy
-12.8362
eV
Raw total energy
-12.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
1.9595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

In2Au ZnAu

Computed at

2017-06-26 10:14:01

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: agm002951692).

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 agm002951692
data_agm002951692
_cell_length_a     4.36998
_cell_length_b     4.36998
_cell_length_c     7.00320
_cell_angle_alpha  71.82029
_cell_angle_beta   71.82029
_cell_angle_gamma  90.00000
_cell_volume       120.01557
_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
  Au1 Au 0.39412 0.39412 0.21175 1.00000
  Au2 Au 0.60588 0.60588 0.78825 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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