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Zn2CdAg3

Alexandria ALEX

Alex-ID: agm036332728 · Space group: P-3m1 (#164)

Basic Information

Formula
Zn2CdAg3
Alex-ID
agm036332728
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
103.77
ų
Cell a
4.6081
Å
Cell b
4.6081
Å
Cell c
5.6430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CdAg3
Zn
2.00 · 33.3%
Cd
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-12.2134
eV
Raw total energy
-12.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Zn7Ag6 CdAg3 CdAg

Computed at

2025-04-13 18:05:42

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: agm036332728).

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 agm036332728
data_agm036332728
_cell_length_a     4.60805
_cell_length_b     4.60805
_cell_length_c     5.64300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       103.77079
_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 0.66667 0.33333 0.29997 1.00000
  Zn2 Zn 0.33333 0.66667 0.70003 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.66667 0.33333 0.78578 1.00000
  Ag3 Ag 0.33333 0.66667 0.21422 1.00000
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