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Al6Ag

Alexandria ALEX

Alex-ID: agm003258682 · Space group: I4/mmm (#139)

Basic Information

Formula
Al6Ag
Alex-ID
agm003258682
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.41
ų
Cell a
14.3152
Å
Cell b
2.8661
Å
Cell c
2.8661
Å
α angle
90.00
°
β angle
95.75
°
γ angle
95.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Ag
Ag
1.00 · 14.3%
Al
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-25.3113
eV
Raw total energy
-25.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_51_spg139

Decomposition

Al2Ag Al

Computed at

2021-12-03 06:08:49.908808

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: agm003258682).

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 agm003258682
data_agm003258682
_cell_length_a     14.31516
_cell_length_b     2.86610
_cell_length_c     2.86610
_cell_angle_alpha  90.00000
_cell_angle_beta   95.74531
_cell_angle_gamma  95.74531
_cell_volume       116.40769
_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 0.00000 0.00000 1.00000
  Al1 Al 0.14303 0.57151 0.57151 1.00000
  Al2 Al 0.28843 0.14421 0.14421 1.00000
  Al3 Al 0.43138 0.71569 0.71569 1.00000
  Al4 Al 0.56862 0.28431 0.28431 1.00000
  Al5 Al 0.71157 0.85579 0.85579 1.00000
  Al6 Al 0.85697 0.42849 0.42849 1.00000
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