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Cd12Ag2Au5

Alexandria ALEX

Alex-ID: agm005646436 · Space group: C2/m (#12)

Basic Information

Formula
Cd12Ag2Au5
Alex-ID
agm005646436
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.13
ų
Cell a
6.0835
Å
Cell b
8.2123
Å
Cell c
9.0247
Å
α angle
103.61
°
β angle
90.00
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd12Ag2Au5
Cd
12.00 · 63.2%
Ag
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-34.4352
eV
Raw total energy
-34.4352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_214_spg12

Decomposition

Cd3Ag2Au Cd3Au2 Cd3Au

Computed at

2023-06-23 02:34:24.851542

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: agm005646436).

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 agm005646436
data_agm005646436
_cell_length_a     6.08351
_cell_length_b     8.21232
_cell_length_c     9.02466
_cell_angle_alpha  103.61442
_cell_angle_beta   90.00000
_cell_angle_gamma  111.73963
_cell_volume       405.13215
_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 0.89679 0.79359 0.18208 1.00000
  Cd2 Cd 0.05597 0.59643 0.87240 1.00000
  Cd3 Cd 0.54046 0.59643 0.87240 1.00000
  Cd4 Cd 0.09470 0.66843 0.43457 1.00000
  Cd5 Cd 0.57373 0.66843 0.43457 1.00000
  Cd6 Cd 0.44030 0.88061 0.70730 1.00000
  Cd7 Cd 0.55970 0.11939 0.29270 1.00000
  Cd8 Cd 0.90530 0.33157 0.56543 1.00000
  Cd9 Cd 0.42627 0.33157 0.56543 1.00000
  Cd10 Cd 0.94403 0.40357 0.12760 1.00000
  Cd11 Cd 0.45954 0.40357 0.12760 1.00000
  Cd12 Cd 0.10321 0.20641 0.81792 1.00000
  Ag1 Ag 0.74798 1.00000 1.00000 1.00000
  Ag2 Ag 0.25202 0.00000 0.00000 1.00000
  Au1 Au 0.09968 0.19936 0.28124 1.00000
  Au2 Au 0.37065 0.74129 0.16064 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.62935 0.25871 0.83936 1.00000
  Au5 Au 0.90032 0.80064 0.71876 1.00000
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