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Zn2Cd4Ag3

Alexandria ALEX

Alex-ID: agm005644258 · Space group: C2/c (#15)

Basic Information

Formula
Zn2Cd4Ag3
Alex-ID
agm005644258
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
349.40
ų
Cell a
4.9123
Å
Cell b
8.9417
Å
Cell c
8.9417
Å
α angle
65.49
°
β angle
79.82
°
γ angle
79.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd4Ag3
Zn
4.00 · 22.2%
Cd
8.00 · 44.4%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-29.2437
eV
Raw total energy
-29.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
4.8603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Zn2Ag Cd2Ag

Computed at

2023-06-29 07:08:35.445553

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: agm005644258).

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 agm005644258
data_agm005644258
_cell_length_a     4.91232
_cell_length_b     8.94167
_cell_length_c     8.94168
_cell_angle_alpha  65.49456
_cell_angle_beta   79.81896
_cell_angle_gamma  79.81911
_cell_volume       349.39714
_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 0.62439 0.84700 0.57228 1.00000
  Zn2 Zn 0.87561 0.42772 0.15300 1.00000
  Zn3 Zn 0.37561 0.15300 0.42772 1.00000
  Zn4 Zn 0.12439 0.57228 0.84700 1.00000
  Cd1 Cd 0.50375 0.03382 0.81566 1.00000
  Cd2 Cd 0.99625 0.18434 0.96618 1.00000
  Cd3 Cd 0.49625 0.96618 0.18434 1.00000
  Cd4 Cd 0.00375 0.81566 0.03382 1.00000
  Cd5 Cd 0.18048 0.72965 0.47942 1.00000
  Cd6 Cd 0.31952 0.52058 0.27035 1.00000
  Cd7 Cd 0.81952 0.27035 0.52058 1.00000
  Cd8 Cd 0.68048 0.47942 0.72965 1.00000
  Ag1 Ag 0.07342 0.92021 0.68325 1.00000
  Ag2 Ag 0.42658 0.31675 0.07979 1.00000
  Ag3 Ag 0.92658 0.07979 0.31675 1.00000
  Ag4 Ag 0.57342 0.68325 0.92021 1.00000
  Ag5 Ag 0.25000 0.36596 0.63404 1.00000
  Ag6 Ag 0.75000 0.63404 0.36596 1.00000
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