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Cd2Ag2Au5

Alexandria ALEX

Alex-ID: agm003313610 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ag2Au5
Alex-ID
agm003313610
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.15
ų
Cell a
4.2672
Å
Cell b
7.7537
Å
Cell c
6.5219
Å
α angle
124.71
°
β angle
90.00
°
γ angle
105.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag2Au5
Cd
2.00 · 22.2%
Ag
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-24.7796
eV
Raw total energy
-24.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

CdAgAu2 CdAu3 AgAu6

Computed at

2022-01-19 05:43:27.850648

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: agm003313610).

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 agm003313610
data_agm003313610
_cell_length_a     4.26723
_cell_length_b     7.75374
_cell_length_c     6.52186
_cell_angle_alpha  124.71273
_cell_angle_beta   90.00000
_cell_angle_gamma  105.97227
_cell_volume       167.14814
_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 0.33852 0.67705 0.67663 1.00000
  Cd2 Cd 0.66148 0.32295 0.32337 1.00000
  Ag1 Ag 0.22078 0.44157 0.10453 1.00000
  Ag2 Ag 0.77922 0.55843 0.89547 1.00000
  Au1 Au 0.44170 0.88340 0.22410 1.00000
  Au2 Au 0.55830 0.11660 0.77590 1.00000
  Au3 Au 0.11394 0.22788 0.55540 1.00000
  Au4 Au 0.88606 0.77212 0.44460 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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