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Cd3AgAu4

Alexandria ALEX

Alex-ID: agm017484749 · Space group: Pmmm (#47)

Basic Information

Formula
Cd3AgAu4
Alex-ID
agm017484749
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
151.96
ų
Cell a
3.9927
Å
Cell b
4.3554
Å
Cell c
8.7388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AgAu4
Cd
3.00 · 37.5%
Ag
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-19.8949
eV
Raw total energy
-19.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

CdAgAu2 CdAu

Computed at

2025-06-30 17:00:28

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: agm017484749).

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 agm017484749
data_agm017484749
_cell_length_a     3.99265
_cell_length_b     4.35539
_cell_length_c     8.73883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.96427
_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 0.50000 0.50000 0.24280 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.75720 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.75118 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.00000 0.24882 1.00000
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