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CdCuAu5

Alexandria ALEX

Alex-ID: agm005759898 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CdCuAu5
Alex-ID
agm005759898
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.57
ų
Cell a
4.9634
Å
Cell b
4.9634
Å
Cell c
5.9365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuAu5
Cd
1.00 · 14.3%
Cu
1.00 · 14.3%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-21.3915
eV
Raw total energy
-21.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
2.6895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Cu2Au5 CdAu3 Cu

Computed at

2023-07-14 01:37:35.232228

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: agm005759898).

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 agm005759898
data_agm005759898
_cell_length_a     4.96340
_cell_length_b     4.96341
_cell_length_c     5.93649
_cell_angle_alpha  89.99918
_cell_angle_beta   89.99921
_cell_angle_gamma  112.03118
_cell_volume       135.56868
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.49999 0.99998 0.24853 1.00000
  Au2 Au 0.99997 0.50000 0.24853 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.00003 0.50001 0.75147 1.00000
  Au5 Au 0.50001 0.00002 0.75147 1.00000
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