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Cd8Ag3Au2

Alexandria ALEX

Alex-ID: agm003354591 · Space group: C2/m (#12)

Basic Information

Formula
Cd8Ag3Au2
Alex-ID
agm003354591
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.77
ų
Cell a
5.6344
Å
Cell b
8.1708
Å
Cell c
7.4057
Å
α angle
123.48
°
β angle
96.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8Ag3Au2
Cd
8.00 · 61.5%
Ag
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-23.1169
eV
Raw total energy
-23.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

Cd3Ag2Au Cd8Ag5 Cd3Au

Computed at

2022-02-03 04:25:47.387855

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: agm003354591).

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 agm003354591
data_agm003354591
_cell_length_a     5.63444
_cell_length_b     8.17079
_cell_length_c     7.40565
_cell_angle_alpha  123.48091
_cell_angle_beta   96.45304
_cell_angle_gamma  90.00000
_cell_volume       281.77434
_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 0.88075 0.59348 0.18696 1.00000
  Cd2 Cd 0.11925 0.40652 0.81304 1.00000
  Cd3 Cd 0.81805 0.19381 0.38761 1.00000
  Cd4 Cd 0.18195 0.80619 0.61239 1.00000
  Cd5 Cd 0.57564 0.56959 0.76299 1.00000
  Cd6 Cd 0.57564 0.19340 0.76299 1.00000
  Cd7 Cd 0.42436 0.80660 0.23701 1.00000
  Cd8 Cd 0.42436 0.43041 0.23701 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.17293 0.00000 1.00000
  Ag3 Ag 0.00000 0.82707 1.00000 1.00000
  Au1 Au 0.31050 0.20431 0.40861 1.00000
  Au2 Au 0.68950 0.79569 0.59139 1.00000
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