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AlAg2

Alexandria ALEX

Alex-ID: agm003200331 · Space group: P2/m (#10)

Basic Information

Formula
AlAg2
Alex-ID
agm003200331
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
102.38
ų
Cell a
2.9427
Å
Cell b
7.0813
Å
Cell c
5.0194
Å
α angle
101.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg2
Ag
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-19.1613
eV
Raw total energy
-19.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1496
eV
DOS at Fermi level
1.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3267_spg11

Decomposition

AlAg2

Computed at

2023-03-24 04:14:13.099762

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: agm003200331).

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 agm003200331
data_agm003200331
_cell_length_a     2.94268
_cell_length_b     7.08130
_cell_length_c     5.01939
_cell_angle_alpha  101.82283
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.37517
_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 0.00000 0.98544 0.90595 1.00000
  Ag2 Ag 0.50000 0.33333 0.16667 1.00000
  Ag3 Ag 0.00000 0.68123 0.42738 1.00000
  Ag4 Ag 0.00000 0.33333 0.66667 1.00000
  Al1 Al 0.50000 0.01089 0.40461 1.00000
  Al2 Al 0.50000 0.65577 0.92872 1.00000
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