Navigation

HEAS Data Platform · Materials Science Database

Zn6InAu5

Alexandria ALEX

Alex-ID: agm006136563 · Space group: P2/m (#10)

Basic Information

Formula
Zn6InAu5
Alex-ID
agm006136563
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.72
ų
Cell a
4.7115
Å
Cell b
6.1379
Å
Cell c
7.3154
Å
α angle
90.00
°
β angle
107.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6InAu5
Zn
6.00 · 50.0%
Au
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-28.4834
eV
Raw total energy
-28.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.1897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zn2Au In2Au ZnAu

Computed at

2023-09-13 00:30:03.920009

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: agm006136563).

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 agm006136563
data_agm006136563
_cell_length_a     4.71145
_cell_length_b     6.13789
_cell_length_c     7.31536
_cell_angle_alpha  89.99896
_cell_angle_beta   107.53566
_cell_angle_gamma  90.00005
_cell_volume       201.71779
_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 0.76646 0.74437 0.64849 1.00000
  Zn2 Zn 0.76645 0.25559 0.64848 1.00000
  Zn3 Zn 0.50000 0.26898 0.99999 1.00000
  Zn4 Zn 0.50000 0.73102 0.00001 1.00000
  Zn5 Zn 0.23355 0.74441 0.35152 1.00000
  Zn6 Zn 0.23354 0.25563 0.35151 1.00000
  Au1 Au 0.72422 0.50000 0.32736 1.00000
  Au2 Au 0.28499 0.99999 0.68080 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.71501 0.00001 0.31920 1.00000
  Au5 Au 0.27578 0.50000 0.67264 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link