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Al3Ag

Alexandria ALEX

Alex-ID: agm003264686 · Space group: P-1 (#2)

Basic Information

Formula
Al3Ag
Alex-ID
agm003264686
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.84
ų
Cell a
5.0007
Å
Cell b
5.8285
Å
Cell c
4.9247
Å
α angle
89.31
°
β angle
98.44
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ag
Ag
2.00 · 25.0%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.0099
eV/atom
Corrected total energy
-28.2547
eV
Raw total energy
-28.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
1.9574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_134_spg2

Decomposition

Al2Ag Al

Computed at

2021-12-03 06:46:52.937934

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: agm003264686).

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 agm003264686
data_agm003264686
_cell_length_a     5.00066
_cell_length_b     5.82851
_cell_length_c     4.92465
_cell_angle_alpha  89.31005
_cell_angle_beta   98.44106
_cell_angle_gamma  72.07380
_cell_volume       134.83850
_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 0.00261 0.99370 0.99425 1.00000
  Ag2 Ag 0.49739 0.13130 0.25575 1.00000
  Al1 Al 0.00200 0.25507 0.49609 1.00000
  Al2 Al 0.50524 0.37901 0.75114 1.00000
  Al3 Al 0.00090 0.49896 0.99248 1.00000
  Al4 Al 0.49910 0.62604 0.25752 1.00000
  Al5 Al 0.99476 0.74599 0.49886 1.00000
  Al6 Al 0.49800 0.86993 0.75391 1.00000
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