Navigation

HEAS Data Platform · Materials Science Database

Al4Cu2Ag5

Alexandria ALEX

Alex-ID: agm003364005 · Space group: Immm (#71)

Basic Information

Formula
Al4Cu2Ag5
Alex-ID
agm003364005
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.75
ų
Cell a
2.8804
Å
Cell b
7.2082
Å
Cell c
9.7964
Å
α angle
111.59
°
β angle
98.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cu2Ag5
Al
4.00 · 36.4%
Cu
2.00 · 18.2%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-37.1501
eV
Raw total energy
-37.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

AlCu Al2Cu AlAg4

Computed at

2022-02-04 22:47:39.926856

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: agm003364005).

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 agm003364005
data_agm003364005
_cell_length_a     2.88036
_cell_length_b     7.20820
_cell_length_c     9.79637
_cell_angle_alpha  111.58625
_cell_angle_beta   98.45380
_cell_angle_gamma  90.00000
_cell_volume       186.75058
_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
  Al1 Al 0.72719 0.72719 0.45438 1.00000
  Al2 Al 0.00000 0.30846 0.00000 1.00000
  Al3 Al 0.27281 0.27281 0.54562 1.00000
  Al4 Al 1.00000 0.69154 1.00000 1.00000
  Cu1 Cu 0.41124 0.41124 0.82248 1.00000
  Cu2 Cu 0.58876 0.58876 0.17752 1.00000
  Ag1 Ag 0.14952 0.35572 0.29904 1.00000
  Ag2 Ag 0.85048 0.64428 0.70096 1.00000
  Ag3 Ag 0.14952 0.94333 0.29904 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.85048 0.05667 0.70096 1.00000
Get direct link