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Zn4Cd3Au2

Alexandria ALEX

Alex-ID: agm003338457 · Space group: C2/m (#12)

Basic Information

Formula
Zn4Cd3Au2
Alex-ID
agm003338457
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.13
ų
Cell a
4.4174
Å
Cell b
5.0840
Å
Cell c
8.4848
Å
α angle
100.43
°
β angle
90.00
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cd3Au2
Zn
4.00 · 44.4%
Cd
3.00 · 33.3%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-14.9603
eV
Raw total energy
-14.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
2.8738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Cd3Au Zn3Au Cd

Computed at

2022-01-30 07:45:59.536617

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: agm003338457).

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 agm003338457
data_agm003338457
_cell_length_a     4.41745
_cell_length_b     5.08397
_cell_length_c     8.48475
_cell_angle_alpha  100.42620
_cell_angle_beta   90.00000
_cell_angle_gamma  115.75020
_cell_volume       168.12969
_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 0.68868 0.37735 0.06029 1.00000
  Zn2 Zn 0.07949 0.15897 0.65378 1.00000
  Zn3 Zn 0.92051 0.84103 0.34622 1.00000
  Zn4 Zn 0.31132 0.62265 0.93971 1.00000
  Cd1 Cd 0.38569 0.77138 0.60757 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.61431 0.22862 0.39243 1.00000
  Au1 Au 0.26271 0.52542 0.25453 1.00000
  Au2 Au 0.73729 0.47458 0.74547 1.00000
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