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Ac3Al8Ag3

Alexandria ALEX

Alex-ID: agm005681730 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Al8Ag3
Alex-ID
agm005681730
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.32
ų
Cell a
4.6087
Å
Cell b
8.7840
Å
Cell c
8.7567
Å
α angle
72.29
°
β angle
74.74
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al8Ag3
Ac
3.00 · 21.4%
Al
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-54.9136
eV
Raw total energy
-54.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
8.7663
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcAlAg AcAl3Ag

Computed at

2023-06-29 09:22:57.402765

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: agm005681730).

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 agm005681730
data_agm005681730
_cell_length_a     4.60872
_cell_length_b     8.78398
_cell_length_c     8.75672
_cell_angle_alpha  72.28706
_cell_angle_beta   74.74275
_cell_angle_gamma  74.79124
_cell_volume       319.31789
_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 0.30653 0.69171 0.69523 1.00000
  Ac2 Ac 0.69347 0.30829 0.30477 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13829 0.13677 0.58665 1.00000
  Al2 Al 0.86171 0.86323 0.41335 1.00000
  Al3 Al 0.87142 0.40968 0.84749 1.00000
  Al4 Al 0.12858 0.59032 0.15251 1.00000
  Al5 Al 0.49854 0.71387 0.28905 1.00000
  Al6 Al 0.50146 0.28613 0.71095 1.00000
  Al7 Al 0.33814 0.03149 0.29223 1.00000
  Al8 Al 0.66186 0.96851 0.70777 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.66308 0.69266 0.98119 1.00000
  Ag3 Ag 0.33692 0.30734 0.01881 1.00000
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