Zn5(Cu3Au)2

Alexandria ALEX

Alex-ID: agm005655036 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Zn5(Cu3Au)2

Alex-ID

agm005655036

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

369.02

Å³

Cell a

3.8360

Cell b

9.3496

Cell c

10.2892

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn5(Cu3Au)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0957

eV/atom

Formation energy

-0.0011

eV/atom

Corrected total energy

-75.8392

Raw total energy

-75.8392

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0111

DOS at Fermi level

6.1017

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B5C6_77_spg55

Decomposition

Zn2CuAu Zn8Cu5 Cu

Computed at

2023-06-24 12:11:30.604703

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: agm005655036).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005655036
data_agm005655036
_cell_length_a     3.83599
_cell_length_b     9.34957
_cell_length_c     10.28916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.01927
_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 0.40647 0.39179 1.00000
  Zn2 Zn 0.50000 0.59353 0.60821 1.00000
  Zn3 Zn 0.50000 0.90647 0.10821 1.00000
  Zn4 Zn 0.50000 0.09353 0.89179 1.00000
  Zn5 Zn 0.50000 0.62284 0.22261 1.00000
  Zn6 Zn 0.50000 0.37716 0.77739 1.00000
  Zn7 Zn 0.50000 0.12284 0.27739 1.00000
  Zn8 Zn 0.50000 0.87716 0.72261 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.20433 0.42157 1.00000
  Cu2 Cu 0.00000 0.79567 0.57843 1.00000
  Cu3 Cu 0.00000 0.70433 0.07843 1.00000
  Cu4 Cu 0.00000 0.29567 0.92157 1.00000
  Cu5 Cu 0.50000 0.25832 0.07602 1.00000
  Cu6 Cu 0.50000 0.74168 0.92398 1.00000
  Cu7 Cu 0.50000 0.75832 0.42398 1.00000
  Cu8 Cu 0.50000 0.24168 0.57602 1.00000
  Cu9 Cu 0.00000 0.59224 0.40203 1.00000
  Cu10 Cu 0.00000 0.40776 0.59797 1.00000
  Cu11 Cu 0.00000 0.09224 0.09797 1.00000
  Cu12 Cu 0.00000 0.90776 0.90203 1.00000
  Au1 Au 0.00000 0.40272 0.19823 1.00000
  Au2 Au 0.00000 0.59728 0.80177 1.00000
  Au3 Au 0.00000 0.90272 0.30177 1.00000
  Au4 Au 0.00000 0.09728 0.69823 1.00000

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