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Al(Ga3Ag)2

Alexandria ALEX

Alex-ID: agm005674201 · Space group: P-6m2 (#187)

Basic Information

Formula
Al(Ga3Ag)2
Alex-ID
agm005674201
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
163.84
ų
Cell a
2.9160
Å
Cell b
2.9160
Å
Cell c
22.2491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Ga3Ag)2
Al
1.00 · 11.1%
Ga
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-27.3022
eV
Raw total energy
-27.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

AlGa4 Al19Ga Ga4Ag3

Computed at

2023-07-12 08:30:52.378011

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: agm005674201).

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 agm005674201
data_agm005674201
_cell_length_a     2.91600
_cell_length_b     2.91600
_cell_length_c     22.24912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.83904
_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 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.89009 1.00000
  Ga2 Ga 0.33333 0.66667 0.43914 1.00000
  Ga3 Ga 0.33333 0.66667 0.78040 1.00000
  Ga4 Ga 0.33333 0.66667 0.21960 1.00000
  Ga5 Ga 0.33333 0.66667 0.56086 1.00000
  Ga6 Ga 0.66667 0.33333 0.10991 1.00000
  Ag1 Ag 0.66667 0.33333 0.32994 1.00000
  Ag2 Ag 0.66667 0.33333 0.67006 1.00000
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