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AlInAg5

Alexandria ALEX

Alex-ID: agm005752225 · Space group: Cmcm (#63)

Basic Information

Formula
AlInAg5
Alex-ID
agm005752225
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
263.13
ų
Cell a
4.9525
Å
Cell b
4.9525
Å
Cell c
10.8939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
79.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInAg5
Al
2.00 · 14.3%
In
2.00 · 14.3%
Ag
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-41.5456
eV
Raw total energy
-41.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_431_spg63

Decomposition

In2Ag5 AlAg4 In

Computed at

2023-07-17 10:05:43.171486

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: agm005752225).

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 agm005752225
data_agm005752225
_cell_length_a     4.95254
_cell_length_b     4.95254
_cell_length_c     10.89392
_cell_angle_alpha  89.99898
_cell_angle_beta   89.99899
_cell_angle_gamma  79.98322
_cell_volume       263.12916
_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
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.34971 0.65029 0.75000 1.00000
  In2 In 0.65029 0.34971 0.25000 1.00000
  Ag1 Ag 0.43752 0.16029 0.89301 1.00000
  Ag2 Ag 0.56247 0.83968 0.39302 1.00000
  Ag3 Ag 0.16029 0.43752 0.39301 1.00000
  Ag4 Ag 0.92441 0.07559 0.75000 1.00000
  Ag5 Ag 0.16032 0.43753 0.10698 1.00000
  Ag6 Ag 0.83968 0.56247 0.89302 1.00000
  Ag7 Ag 0.07559 0.92441 0.25000 1.00000
  Ag8 Ag 0.83971 0.56248 0.60699 1.00000
  Ag9 Ag 0.43753 0.16032 0.60698 1.00000
  Ag10 Ag 0.56248 0.83971 0.10699 1.00000
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