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Zn(InAu4)3

Alexandria ALEX

Alex-ID: agm005899720 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zn(InAu4)3
Alex-ID
agm005899720
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
296.96
ų
Cell a
4.2072
Å
Cell b
4.2072
Å
Cell c
16.7771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InAu4)3
Zn
1.00 · 6.3%
In
3.00 · 18.8%
Au
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-50.4562
eV
Raw total energy
-50.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

InAu2 In3Au10 ZnAu3

Computed at

2023-07-24 03:55:17.382626

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: agm005899720).

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 agm005899720
data_agm005899720
_cell_length_a     4.20719
_cell_length_b     4.20719
_cell_length_c     16.77707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.96107
_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
  In1 In 0.00000 0.00000 0.24492 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.75508 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.24467 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.75533 1.00000
  Au5 Au 0.50000 0.00000 0.11732 1.00000
  Au6 Au 0.50000 0.00000 0.37223 1.00000
  Au7 Au 0.50000 0.00000 0.62777 1.00000
  Au8 Au 0.50000 0.00000 0.88268 1.00000
  Au9 Au 0.00000 0.50000 0.11732 1.00000
  Au10 Au 0.00000 0.50000 0.37223 1.00000
  Au11 Au 0.00000 0.50000 0.62777 1.00000
  Au12 Au 0.00000 0.50000 0.88268 1.00000
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