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Zn4CdAg6

Alexandria ALEX

Alex-ID: agm003661555 · Space group: I-42m (#121)

Basic Information

Formula
Zn4CdAg6
Alex-ID
agm003661555
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.75
ų
Cell a
7.9690
Å
Cell b
7.9690
Å
Cell c
7.9690
Å
α angle
56.50
°
β angle
140.89
°
γ angle
140.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4CdAg6
Zn
4.00 · 36.4%
Cd
1.00 · 9.1%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-22.0790
eV
Raw total energy
-22.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
3.7552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Zn7Ag6 CdAg3 CdAg

Computed at

2022-04-28 10:20:23.948305

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: agm003661555).

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 agm003661555
data_agm003661555
_cell_length_a     7.96900
_cell_length_b     7.96900
_cell_length_c     7.96900
_cell_angle_alpha  56.50185
_cell_angle_beta   140.89170
_cell_angle_gamma  140.89170
_cell_volume       199.75399
_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 0.18315 0.55389 1.00000
  Zn2 Zn 0.62927 0.44611 0.44611 1.00000
  Zn3 Zn 0.00000 0.55389 0.18315 1.00000
  Zn4 Zn 0.37073 0.81685 0.81685 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.97831 0.38362 1.00000
  Ag2 Ag 0.00000 0.38362 0.97831 1.00000
  Ag3 Ag 0.40530 0.02169 0.02169 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.59470 0.61638 0.61638 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
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