Zn(Ag2Au)3

Alexandria ALEX

Alex-ID: agm006014532 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Zn(Ag2Au)3

Alex-ID

agm006014532

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

384.91

Å³

Cell a

4.0536

Cell b

8.7880

Cell c

11.6611

α angle

112.09

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(Ag2Au)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.1413

eV/atom

Formation energy

0.0743

eV/atom

Corrected total energy

-54.9492

Raw total energy

-54.9492

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.5668

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_744_spg11

Decomposition

Ag7Au2 ZnAgAu ZnAg2Au3

Computed at

2023-09-23 17:19:04

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: agm006014532).

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 agm006014532
data_agm006014532
_cell_length_a     4.05358
_cell_length_b     8.78805
_cell_length_c     11.66106
_cell_angle_alpha  112.08893
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.91243
_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 0.25000 0.33538 0.00139 1.00000
  Zn2 Zn 0.75000 0.66462 0.99861 1.00000
  Ag1 Ag 0.25000 0.36592 0.47769 1.00000
  Ag2 Ag 0.75000 0.63408 0.52231 1.00000
  Ag3 Ag 0.25000 0.88481 0.99440 1.00000
  Ag4 Ag 0.75000 0.11519 0.00560 1.00000
  Ag5 Ag 0.25000 0.87368 0.53966 1.00000
  Ag6 Ag 0.75000 0.12632 0.46034 1.00000
  Ag7 Ag 0.25000 0.70818 0.15763 1.00000
  Ag8 Ag 0.75000 0.29182 0.84237 1.00000
  Ag9 Ag 0.25000 0.54560 0.84442 1.00000
  Ag10 Ag 0.75000 0.45440 0.15558 1.00000
  Ag11 Ag 0.25000 0.21140 0.20747 1.00000
  Ag12 Ag 0.75000 0.78860 0.79253 1.00000
  Au1 Au 0.25000 0.20856 0.65273 1.00000
  Au2 Au 0.75000 0.79144 0.34727 1.00000
  Au3 Au 0.25000 0.55355 0.33613 1.00000
  Au4 Au 0.75000 0.44645 0.66387 1.00000
  Au5 Au 0.25000 0.02781 0.80555 1.00000
  Au6 Au 0.75000 0.97219 0.19445 1.00000

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