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CdAu2

Alexandria ALEX

Alex-ID: agm019200339 · Space group: C2/m (#12)

Basic Information

Formula
CdAu2
Alex-ID
agm019200339
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.16
ų
Cell a
7.8676
Å
Cell b
7.8676
Å
Cell c
8.6801
Å
α angle
56.37
°
β angle
123.63
°
γ angle
149.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAu2
Cd
4.00 · 33.3%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-31.5487
eV
Raw total energy
-31.5487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
2.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8052_spg2

Decomposition

Cd2Au3 CdAu3

Computed at

2025-04-13 13:54:59

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: agm019200339).

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 agm019200339
data_agm019200339
_cell_length_a     7.86761
_cell_length_b     7.86761
_cell_length_c     8.68006
_cell_angle_alpha  56.36681
_cell_angle_beta   123.63319
_cell_angle_gamma  149.04533
_cell_volume       226.16006
_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 0.41812 0.58188 0.55410 1.00000
  Cd2 Cd 0.58188 0.41812 0.44590 1.00000
  Cd3 Cd 0.75356 0.24644 0.87280 1.00000
  Cd4 Cd 0.24644 0.75356 0.12720 1.00000
  Au1 Au 0.91492 0.08508 0.29371 1.00000
  Au2 Au 0.08508 0.91492 0.70629 1.00000
  Au3 Au 0.24825 0.75175 0.62250 1.00000
  Au4 Au 0.91955 0.08045 0.79571 1.00000
  Au5 Au 0.58555 0.41445 0.95980 1.00000
  Au6 Au 0.41445 0.58555 0.04020 1.00000
  Au7 Au 0.08045 0.91955 0.20429 1.00000
  Au8 Au 0.75175 0.24825 0.37750 1.00000
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