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AlGaAg4

Alexandria ALEX

Alex-ID: agm003735995 · Space group: C2/c (#15)

Basic Information

Formula
AlGaAg4
Alex-ID
agm003735995
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.58
ų
Cell a
5.2613
Å
Cell b
7.4708
Å
Cell c
6.9519
Å
α angle
112.99
°
β angle
99.79
°
γ angle
112.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaAg4
Al
2.00 · 16.7%
Ga
2.00 · 16.7%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-36.1970
eV
Raw total energy
-36.1970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1750
eV
DOS at Fermi level
3.4075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

AlAg2 AlAg4 Ga4Ag3

Computed at

2022-04-18 06:05:46.313020

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: agm003735995).

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 agm003735995
data_agm003735995
_cell_length_a     5.26126
_cell_length_b     7.47083
_cell_length_c     6.95194
_cell_angle_alpha  112.99099
_cell_angle_beta   99.79045
_cell_angle_gamma  112.81587
_cell_volume       214.57776
_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 0.25025 0.00025 0.00051 1.00000
  Al2 Al 0.74975 0.99975 0.99949 1.00000
  Ga1 Ga 0.35315 0.60315 0.20630 1.00000
  Ga2 Ga 0.64685 0.39685 0.79370 1.00000
  Ag1 Ag 0.06465 0.19064 0.78588 1.00000
  Ag2 Ag 0.75643 0.71240 0.61382 1.00000
  Ag3 Ag 0.22123 0.59524 0.78588 1.00000
  Ag4 Ag 0.35739 0.90142 0.61382 1.00000
  Ag5 Ag 0.64261 0.09858 0.38618 1.00000
  Ag6 Ag 0.77877 0.40476 0.21412 1.00000
  Ag7 Ag 0.24357 0.28760 0.38618 1.00000
  Ag8 Ag 0.93535 0.80936 0.21412 1.00000
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