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Ac2Al12AgPt3

Alexandria ALEX

Alex-ID: agm004495355 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Al12AgPt3
Alex-ID
agm004495355
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
440.38
ų
Cell a
8.0407
Å
Cell b
8.0407
Å
Cell c
8.0407
Å
α angle
69.48
°
β angle
69.48
°
γ angle
69.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al12AgPt3
Ac
2.00 · 11.1%
Al
12.00 · 66.7%
Ag
1.00 · 5.6%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.5001
eV/atom
Formation energy
-0.1536
eV/atom
Corrected total energy
-77.0443
eV
Raw total energy
-77.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

AcAl5Pt2 Al21Pt8 AcAl6Pt AcAl3Ag

Computed at

2022-06-18 07:03:40.426880

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: agm004495355).

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 agm004495355
data_agm004495355
_cell_length_a     8.04074
_cell_length_b     8.04074
_cell_length_c     8.04074
_cell_angle_alpha  69.48303
_cell_angle_beta   69.48303
_cell_angle_gamma  69.48303
_cell_volume       440.37861
_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
  Ac1 Ac 0.60191 0.60191 0.60191 1.00000
  Ac2 Ac 0.39809 0.39809 0.39809 1.00000
  Al1 Al 0.25787 0.25787 0.87107 1.00000
  Al2 Al 0.86902 0.86902 0.35624 1.00000
  Al3 Al 0.35624 0.86902 0.86902 1.00000
  Al4 Al 0.87107 0.25787 0.25787 1.00000
  Al5 Al 0.86902 0.35624 0.86902 1.00000
  Al6 Al 0.25787 0.87107 0.25787 1.00000
  Al7 Al 0.74213 0.74213 0.12893 1.00000
  Al8 Al 0.13098 0.13098 0.64376 1.00000
  Al9 Al 0.64376 0.13098 0.13098 1.00000
  Al10 Al 0.12893 0.74213 0.74213 1.00000
  Al11 Al 0.13098 0.64376 0.13098 1.00000
  Al12 Al 0.74213 0.12893 0.74213 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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