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Zn3BiAu2

Alexandria ALEX

Alex-ID: agm014774489 · Space group: C2/m (#12)

Basic Information

Formula
Zn3BiAu2
Alex-ID
agm014774489
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.12
ų
Cell a
8.5518
Å
Cell b
8.5518
Å
Cell c
7.9976
Å
α angle
71.53
°
β angle
108.47
°
γ angle
154.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3BiAu2
Zn
6.00 · 50.0%
Bi
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-29.5602
eV
Raw total energy
-29.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1686
eV
DOS at Fermi level
3.6398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2164_spg12

Decomposition

Zn2Au Bi ZnAu

Computed at

2025-04-14 15:24:20

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: agm014774489).

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 agm014774489
data_agm014774489
_cell_length_a     8.55182
_cell_length_b     8.55182
_cell_length_c     7.99765
_cell_angle_alpha  71.53041
_cell_angle_beta   108.46959
_cell_angle_gamma  154.73430
_cell_volume       236.12071
_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 0.31824 0.68176 0.53815 1.00000
  Zn2 Zn 0.94803 0.05197 0.57879 1.00000
  Zn3 Zn 0.58826 0.41174 0.70813 1.00000
  Zn4 Zn 0.42210 0.57790 0.29171 1.00000
  Zn5 Zn 0.06246 0.93754 0.42123 1.00000
  Zn6 Zn 0.69227 0.30773 0.46191 1.00000
  Bi1 Bi 0.84467 0.15533 0.93926 1.00000
  Bi2 Bi 0.16576 0.83424 0.06073 1.00000
  Au1 Au 0.45889 0.54111 0.82177 1.00000
  Au2 Au 0.55157 0.44843 0.17831 1.00000
  Au3 Au 0.80506 0.19494 0.28660 1.00000
  Au4 Au 0.20538 0.79462 0.71342 1.00000
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