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Ac6Al2Ag

Alexandria ALEX

Alex-ID: agm003494544 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6Al2Ag
Alex-ID
agm003494544
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
668.41
ų
Cell a
6.9539
Å
Cell b
9.1876
Å
Cell c
10.4837
Å
α angle
90.00
°
β angle
86.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Al2Ag
Ac
12.00 · 66.7%
Al
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-71.3425
eV
Raw total energy
-71.3425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0621
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

AcAl2 Ac AcAg

Computed at

2022-02-23 09:38:11.763665

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: agm003494544).

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 agm003494544
data_agm003494544
_cell_length_a     6.95395
_cell_length_b     9.18756
_cell_length_c     10.48374
_cell_angle_alpha  90.00000
_cell_angle_beta   86.30095
_cell_angle_gamma  90.00000
_cell_volume       668.40856
_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 0.86715 0.96023 0.22149 1.00000
  Ac2 Ac 0.87224 0.66607 0.56187 1.00000
  Ac3 Ac 0.89120 0.68232 0.93403 1.00000
  Ac4 Ac 0.60880 0.18232 0.56597 1.00000
  Ac5 Ac 0.62776 0.16607 0.93813 1.00000
  Ac6 Ac 0.63285 0.46023 0.27851 1.00000
  Ac7 Ac 0.13285 0.03977 0.77851 1.00000
  Ac8 Ac 0.12776 0.33393 0.43813 1.00000
  Ac9 Ac 0.10880 0.31768 0.06597 1.00000
  Ac10 Ac 0.39120 0.81768 0.43403 1.00000
  Ac11 Ac 0.37224 0.83393 0.06187 1.00000
  Ac12 Ac 0.36715 0.53977 0.72149 1.00000
  Al1 Al 0.92699 0.37315 0.75153 1.00000
  Al2 Al 0.57301 0.87315 0.74847 1.00000
  Al3 Al 0.42699 0.12685 0.25153 1.00000
  Al4 Al 0.07301 0.62685 0.24847 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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