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CdAg2Au3

Alexandria ALEX

Alex-ID: agm034732299 · Space group: P2/m (#10)

Basic Information

Formula
CdAg2Au3
Alex-ID
agm034732299
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.57
ų
Cell a
5.0572
Å
Cell b
6.0092
Å
Cell c
7.2617
Å
α angle
90.00
°
β angle
88.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2Au3
Cd
2.00 · 16.7%
Ag
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-34.0635
eV
Raw total energy
-34.0635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_197_spg2

Decomposition

AgAu CdAgAu2

Computed at

2025-02-03 19:39:42

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: agm034732299).

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 agm034732299
data_agm034732299
_cell_length_a     5.05716
_cell_length_b     6.00922
_cell_length_c     7.26171
_cell_angle_alpha  90.00000
_cell_angle_beta   88.17038
_cell_angle_gamma  90.00000
_cell_volume       220.56744
_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 0.32644 0.00000 0.32837 1.00000
  Cd2 Cd 0.67356 0.00000 0.67163 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.32859 0.50000 0.33414 1.00000
  Ag4 Ag 0.67141 0.50000 0.66586 1.00000
  Au1 Au 0.82826 0.25213 0.33270 1.00000
  Au2 Au 0.50000 0.74637 0.00000 1.00000
  Au3 Au 0.17174 0.74787 0.66730 1.00000
  Au4 Au 0.82826 0.74787 0.33270 1.00000
  Au5 Au 0.17174 0.25213 0.66730 1.00000
  Au6 Au 0.50000 0.25363 0.00000 1.00000
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