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CuAg4Au7

Alexandria ALEX

Alex-ID: agm003666486 · Space group: C2/m (#12)

Basic Information

Formula
CuAg4Au7
Alex-ID
agm003666486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.10
ų
Cell a
4.9712
Å
Cell b
9.5025
Å
Cell c
5.6237
Å
α angle
78.91
°
β angle
63.77
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg4Au7
Cu
1.00 · 8.3%
Ag
4.00 · 33.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1096
eV/atom
Corrected total energy
-37.1910
eV
Raw total energy
-37.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
3.7206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

AgAu AgAu6 Cu

Computed at

2022-04-08 21:24:36.387652

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: agm003666486).

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 agm003666486
data_agm003666486
_cell_length_a     4.97118
_cell_length_b     9.50249
_cell_length_c     5.62367
_cell_angle_alpha  78.91334
_cell_angle_beta   63.76926
_cell_angle_gamma  74.83662
_cell_volume       229.09679
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.64068 0.22778 0.49086 1.00000
  Ag2 Ag 0.35932 0.77222 0.50914 1.00000
  Ag3 Ag 0.85264 0.61854 0.67618 1.00000
  Ag4 Ag 0.14736 0.38146 0.32382 1.00000
  Au1 Au 0.79397 0.91753 0.49453 1.00000
  Au2 Au 0.20603 0.08247 0.50547 1.00000
  Au3 Au 0.09039 0.70878 0.11045 1.00000
  Au4 Au 0.90961 0.29122 0.88955 1.00000
  Au5 Au 0.37054 0.47507 0.78386 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.62946 0.52493 0.21614 1.00000
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