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Zn4Cd2Ag5

Alexandria ALEX

Alex-ID: agm005671937 · Space group: C2/m (#12)

Basic Information

Formula
Zn4Cd2Ag5
Alex-ID
agm005671937
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.15
ų
Cell a
5.6941
Å
Cell b
9.0442
Å
Cell c
7.0578
Å
α angle
140.28
°
β angle
90.00
°
γ angle
108.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cd2Ag5
Zn
4.00 · 36.4%
Cd
2.00 · 18.2%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
0.0379
eV/atom
Corrected total energy
-20.7992
eV
Raw total energy
-20.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1058_spg12

Decomposition

Cd8Ag5 Zn7Ag6 CdAg

Computed at

2023-06-22 20:19:07.028871

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: agm005671937).

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 agm005671937
data_agm005671937
_cell_length_a     5.69405
_cell_length_b     9.04422
_cell_length_c     7.05783
_cell_angle_alpha  140.27665
_cell_angle_beta   90.00018
_cell_angle_gamma  108.34800
_cell_volume       202.15110
_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 0.59267 0.18533 0.32643 1.00000
  Zn2 Zn 0.40733 0.81467 0.67357 1.00000
  Zn3 Zn 0.76538 0.53076 0.02339 1.00000
  Zn4 Zn 0.23462 0.46924 0.97661 1.00000
  Cd1 Cd 0.92044 0.84089 0.65361 1.00000
  Cd2 Cd 0.07956 0.15911 0.34639 1.00000
  Ag1 Ag 0.58187 0.67013 0.85796 1.00000
  Ag2 Ag 0.41813 0.32987 0.14204 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.08826 0.67013 0.85796 1.00000
  Ag5 Ag 0.91174 0.32987 0.14204 1.00000
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