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CuAg5

Alexandria ALEX

Alex-ID: agm005546443 · Space group: Immm (#71)

Basic Information

Formula
CuAg5
Alex-ID
agm005546443
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
105.66
ų
Cell a
4.7148
Å
Cell b
5.4445
Å
Cell c
5.4445
Å
α angle
60.98
°
β angle
64.34
°
γ angle
64.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg5
Cu
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.1786
eV/atom
Corrected total energy
-17.3443
eV
Raw total energy
-17.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
2.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Ag Cu

Computed at

2023-05-29 04:12:19.372506

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: agm005546443).

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 agm005546443
data_agm005546443
_cell_length_a     4.71482
_cell_length_b     5.44448
_cell_length_c     5.44448
_cell_angle_alpha  60.97764
_cell_angle_beta   64.34241
_cell_angle_gamma  64.34240
_cell_volume       105.66119
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.16702 0.58214 0.08382 1.00000
  Ag2 Ag 0.16702 0.08382 0.58214 1.00000
  Ag3 Ag 0.83298 0.91618 0.41786 1.00000
  Ag4 Ag 0.83298 0.41786 0.91618 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000
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