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Cd2Ag12Au

Alexandria ALEX

Alex-ID: agm005777528 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Cd2Ag12Au
Alex-ID
agm005777528
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
615.53
ų
Cell a
5.5177
Å
Cell b
5.5177
Å
Cell c
20.2179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag12Au
Cd
4.00 · 13.3%
Ag
24.00 · 80.0%
Au
2.00 · 6.7%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.1611
eV/atom
Corrected total energy
-73.8472
eV
Raw total energy
-73.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.8911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

CdAg3 CdAg2Au Ag

Computed at

2023-07-16 14:54:09.611036

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: agm005777528).

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 agm005777528
data_agm005777528
_cell_length_a     5.51769
_cell_length_b     5.51769
_cell_length_c     20.21785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       615.53038
_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
  Cd1 Cd 0.50000 0.00000 0.27377 1.00000
  Cd2 Cd 0.00000 0.50000 0.27377 1.00000
  Cd3 Cd 0.00000 0.50000 0.72623 1.00000
  Cd4 Cd 0.50000 0.00000 0.72623 1.00000
  Ag1 Ag 0.50000 0.50000 0.79438 1.00000
  Ag2 Ag 0.00000 0.00000 0.79438 1.00000
  Ag3 Ag 0.75004 0.74996 0.89809 1.00000
  Ag4 Ag 0.25004 0.75004 0.89809 1.00000
  Ag5 Ag 0.00000 0.00000 0.33854 1.00000
  Ag6 Ag 0.24996 0.74996 0.10191 1.00000
  Ag7 Ag 0.82265 0.32265 0.56293 1.00000
  Ag8 Ag 0.50000 0.50000 0.33854 1.00000
  Ag9 Ag 0.24996 0.25004 0.89809 1.00000
  Ag10 Ag 0.74996 0.75004 0.10191 1.00000
  Ag11 Ag 0.32265 0.17735 0.56293 1.00000
  Ag12 Ag 0.67735 0.17735 0.43707 1.00000
  Ag13 Ag 0.00000 0.00000 0.66146 1.00000
  Ag14 Ag 0.17735 0.32265 0.43707 1.00000
  Ag15 Ag 0.25004 0.24996 0.10191 1.00000
  Ag16 Ag 0.82265 0.67735 0.43707 1.00000
  Ag17 Ag 0.67735 0.82265 0.56293 1.00000
  Ag18 Ag 0.00000 0.00000 0.20562 1.00000
  Ag19 Ag 0.17735 0.67735 0.56293 1.00000
  Ag20 Ag 0.50000 0.50000 0.66146 1.00000
  Ag21 Ag 0.74996 0.24996 0.89809 1.00000
  Ag22 Ag 0.50000 0.50000 0.20562 1.00000
  Ag23 Ag 0.32265 0.82265 0.43707 1.00000
  Ag24 Ag 0.75004 0.25004 0.10191 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
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