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AlGa5Ag4

Alexandria ALEX

Alex-ID: agm006129707 · Space group: P2/m (#10)

Basic Information

Formula
AlGa5Ag4
Alex-ID
agm006129707
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
178.20
ų
Cell a
2.8181
Å
Cell b
3.0700
Å
Cell c
20.7322
Å
α angle
83.46
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa5Ag4
Al
1.00 · 10.0%
Ga
5.00 · 50.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-30.0360
eV
Raw total energy
-30.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1459
eV
DOS at Fermi level
2.2620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_443_spg10

Decomposition

Al2Ag Al19Ga Ga4Ag3

Computed at

2023-10-10 17:40:54

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: agm006129707).

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 agm006129707
data_agm006129707
_cell_length_a     2.81812
_cell_length_b     3.06999
_cell_length_c     20.73223
_cell_angle_alpha  83.45727
_cell_angle_beta   90.00717
_cell_angle_gamma  89.98571
_cell_volume       178.19898
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.49729 0.42704 0.09625 1.00000
  Ga2 Ga 0.49605 0.42680 0.29734 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50395 0.57320 0.70266 1.00000
  Ga5 Ga 0.50271 0.57296 0.90375 1.00000
  Ag1 Ag 0.99525 0.89032 0.19561 1.00000
  Ag2 Ag 0.99776 0.97533 0.39973 1.00000
  Ag3 Ag 0.00224 0.02467 0.60027 1.00000
  Ag4 Ag 0.00475 0.10968 0.80439 1.00000
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