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Ac3AlAg3

Alexandria ALEX

Alex-ID: agm005939773 · Space group: C2/m (#12)

Basic Information

Formula
Ac3AlAg3
Alex-ID
agm005939773
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.21
ų
Cell a
4.6437
Å
Cell b
6.2829
Å
Cell c
15.4967
Å
α angle
85.31
°
β angle
81.38
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3AlAg3
Ac
6.00 · 42.9%
Al
2.00 · 14.3%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-53.0785
eV
Raw total energy
-53.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
14.0289
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

AcAlAg AcAg

Computed at

2023-08-07 17:48:53.992224

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: agm005939773).

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 agm005939773
data_agm005939773
_cell_length_a     4.64370
_cell_length_b     6.28290
_cell_length_c     15.49670
_cell_angle_alpha  85.31260
_cell_angle_beta   81.38300
_cell_angle_gamma  68.31207
_cell_volume       415.21090
_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 0.53345 0.32127 0.61183 1.00000
  Ac2 Ac 0.46655 0.67873 0.38817 1.00000
  Ac3 Ac 0.24721 0.26992 0.23567 1.00000
  Ac4 Ac 0.75279 0.73008 0.76433 1.00000
  Ac5 Ac 0.39689 0.28767 0.91854 1.00000
  Ac6 Ac 0.60311 0.71233 0.08146 1.00000
  Al1 Al 0.75217 0.09444 0.40123 1.00000
  Al2 Al 0.24783 0.90556 0.59877 1.00000
  Ag1 Ag 0.85901 0.74059 0.54138 1.00000
  Ag2 Ag 0.14099 0.25941 0.45862 1.00000
  Ag3 Ag 0.10951 0.85930 0.92169 1.00000
  Ag4 Ag 0.89049 0.14070 0.07831 1.00000
  Ag5 Ag 0.95309 0.85378 0.24004 1.00000
  Ag6 Ag 0.04691 0.14622 0.75996 1.00000
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