Navigation

HEAS Data Platform · Materials Science Database

Al3Ag2

Alexandria ALEX

Alex-ID: agm003207271 · Space group: P1 (#1)

Basic Information

Formula
Al3Ag2
Alex-ID
agm003207271
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.47
ų
Cell a
5.1379
Å
Cell b
5.7533
Å
Cell c
6.5338
Å
α angle
72.63
°
β angle
73.37
°
γ angle
71.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ag2
Ag
4.00 · 40.0%
Al
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-33.9633
eV
Raw total energy
-33.9633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1321
eV
DOS at Fermi level
3.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_93_spg1

Decomposition

AlAg Al2Ag

Computed at

2021-12-03 17:17:03.014225

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: agm003207271).

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 agm003207271
data_agm003207271
_cell_length_a     5.13789
_cell_length_b     5.75326
_cell_length_c     6.53382
_cell_angle_alpha  72.63178
_cell_angle_beta   73.36771
_cell_angle_gamma  71.06020
_cell_volume       170.47367
_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
  Ag1 Ag 0.01615 0.99625 0.98742 1.00000
  Ag2 Ag 0.40869 0.09285 0.20024 1.00000
  Ag3 Ag 0.78762 0.20344 0.42059 1.00000
  Ag4 Ag 0.99812 0.50488 0.99205 1.00000
  Al1 Al 0.19679 0.30350 0.59780 1.00000
  Al2 Al 0.60020 0.40744 0.80529 1.00000
  Al3 Al 0.39723 0.59543 0.20158 1.00000
  Al4 Al 0.79416 0.70542 0.40061 1.00000
  Al5 Al 0.19954 0.79365 0.59167 1.00000
  Al6 Al 0.60151 0.89713 0.80274 1.00000
Get direct link