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Zn3(CdAg3)2

Alexandria ALEX

Alex-ID: agm005589413 · Space group: R-3m (#166)

Basic Information

Formula
Zn3(CdAg3)2
Alex-ID
agm005589413
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.65
ų
Cell a
2.9678
Å
Cell b
2.9678
Å
Cell c
25.5756
Å
α angle
86.67
°
β angle
86.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(CdAg3)2
Zn
3.00 · 27.3%
Cd
2.00 · 18.2%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-22.7611
eV
Raw total energy
-22.7611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

Zn7Ag6 CdAg3 CdAg

Computed at

2023-06-13 02:46:06.015398

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: agm005589413).

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 agm005589413
data_agm005589413
_cell_length_a     2.96783
_cell_length_b     2.96783
_cell_length_c     25.57561
_cell_angle_alpha  86.67379
_cell_angle_beta   86.67379
_cell_angle_gamma  60.00000
_cell_volume       194.65152
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.72430 0.72430 0.82709 1.00000
  Zn3 Zn 0.27570 0.27570 0.17291 1.00000
  Cd1 Cd 0.54794 0.54794 0.35617 1.00000
  Cd2 Cd 0.45206 0.45206 0.64383 1.00000
  Ag1 Ag 0.91385 0.91385 0.25844 1.00000
  Ag2 Ag 0.08615 0.08615 0.74156 1.00000
  Ag3 Ag 0.81786 0.81786 0.54641 1.00000
  Ag4 Ag 0.18214 0.18214 0.45359 1.00000
  Ag5 Ag 0.63777 0.63777 0.08669 1.00000
  Ag6 Ag 0.36223 0.36223 0.91331 1.00000
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