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Cd4Ag2Au5

Alexandria ALEX

Alex-ID: agm005663407 · Space group: P2/m (#10)

Basic Information

Formula
Cd4Ag2Au5
Alex-ID
agm005663407
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.27
ų
Cell a
2.9910
Å
Cell b
7.7729
Å
Cell c
9.3586
Å
α angle
93.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ag2Au5
Cd
4.00 · 36.4%
Ag
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-26.5426
eV
Raw total energy
-26.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_166_spg10

Decomposition

CdAgAu2 CdAg2Au CdAu

Computed at

2023-06-21 09:37:49.629571

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: agm005663407).

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 agm005663407
data_agm005663407
_cell_length_a     2.99100
_cell_length_b     7.77286
_cell_length_c     9.35861
_cell_angle_alpha  93.01630
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.27333
_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 0.25704 0.61160 1.00000
  Cd2 Cd 0.50000 0.78271 0.86644 1.00000
  Cd3 Cd 0.50000 0.74296 0.38840 1.00000
  Cd4 Cd 0.50000 0.21729 0.13356 1.00000
  Ag1 Ag 0.00000 0.93020 0.63232 1.00000
  Ag2 Ag 0.00000 0.06980 0.36768 1.00000
  Au1 Au 0.00000 0.42903 0.35092 1.00000
  Au2 Au 0.00000 0.84390 0.12640 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.15610 0.87360 1.00000
  Au5 Au 0.00000 0.57097 0.64908 1.00000
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