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CdCu3Au4

Alexandria ALEX

Alex-ID: agm006068643 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CdCu3Au4
Alex-ID
agm006068643
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
259.68
ų
Cell a
4.7240
Å
Cell b
5.9871
Å
Cell c
9.1814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu3Au4
Au
8.00 · 50.0%
Cu
6.00 · 37.5%
Cd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.0272
eV/atom
Corrected total energy
-53.4611
eV
Raw total energy
-53.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.0543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

Cu2Au5 CdAu3 Cu

Computed at

2023-09-23 07:03:54.146745

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: agm006068643).

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 agm006068643
data_agm006068643
_cell_length_a     4.72401
_cell_length_b     5.98707
_cell_length_c     9.18140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.67760
_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
  Au1 Au 0.50000 0.76121 0.00000 1.00000
  Au2 Au 0.50000 0.76121 0.50000 1.00000
  Au3 Au 0.50000 0.23879 0.00000 1.00000
  Au4 Au 0.50000 0.23879 0.50000 1.00000
  Au5 Au 0.11037 0.76137 0.75000 1.00000
  Au6 Au 0.88963 0.76137 0.25000 1.00000
  Au7 Au 0.88963 0.23863 0.25000 1.00000
  Au8 Au 0.11037 0.23863 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.62035 0.00000 0.75000 1.00000
  Cu4 Cu 0.37965 0.00000 0.25000 1.00000
  Cu5 Cu 0.60172 0.50000 0.75000 1.00000
  Cu6 Cu 0.39828 0.50000 0.25000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
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