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Zn2Cd2Au5

Alexandria ALEX

Alex-ID: agm003313626 · Space group: Imma (#74)

Basic Information

Formula
Zn2Cd2Au5
Alex-ID
agm003313626
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
348.02
ų
Cell a
7.5340
Å
Cell b
5.7383
Å
Cell c
9.3395
Å
α angle
107.89
°
β angle
113.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd2Au5
Zn
4.00 · 22.2%
Cd
4.00 · 22.2%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.0829
eV/atom
Corrected total energy
-43.0733
eV
Raw total energy
-43.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
4.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_208_spg74

Decomposition

Cd2Au3 ZnAu

Computed at

2022-01-22 05:20:57.565124

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: agm003313626).

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 agm003313626
data_agm003313626
_cell_length_a     7.53398
_cell_length_b     5.73828
_cell_length_c     9.33954
_cell_angle_alpha  107.89081
_cell_angle_beta   113.78701
_cell_angle_gamma  90.00000
_cell_volume       348.02443
_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 0.11114 0.60830 0.14818 1.00000
  Zn2 Zn 0.88886 0.46012 0.85182 1.00000
  Zn3 Zn 0.53704 0.10830 0.14818 1.00000
  Zn4 Zn 0.46296 0.96012 0.85182 1.00000
  Cd1 Cd 1.00000 0.03664 1.00000 1.00000
  Cd2 Cd 0.50000 0.53664 1.00000 1.00000
  Cd3 Cd 0.19407 0.28900 0.50000 1.00000
  Cd4 Cd 0.80593 0.78900 0.50000 1.00000
  Au1 Au 0.13796 0.67603 0.77810 1.00000
  Au2 Au 0.86204 0.89793 0.22190 1.00000
  Au3 Au 0.14014 0.17603 0.77810 1.00000
  Au4 Au 0.85986 0.39793 0.22190 1.00000
  Au5 Au 0.40679 0.95079 0.32082 1.00000
  Au6 Au 0.59321 0.62997 0.67918 1.00000
  Au7 Au 0.41403 0.45079 0.32082 1.00000
  Au8 Au 0.58597 0.12997 0.67918 1.00000
  Au9 Au 0.20398 0.78722 0.50000 1.00000
  Au10 Au 0.79602 0.28722 0.50000 1.00000
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