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AcAg13

Alexandria ALEX

Alex-ID: agm005540147 · Space group: Fm-3c (#226)

Alexandria Database API

Basic Information

Formula
AcAg13
Alex-ID
agm005540147
Elements
2
Sites
28
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
576.00
ų
Cell a
9.3393
Å
Cell b
9.3393
Å
Cell c
9.3393
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAg13
Ac
2.00 · 7.1%
Ag
26.00 · 92.9%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0227
eV/atom
Corrected total energy
-82.9862
eV
Raw total energy
-82.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB13_1_spg226

Decomposition

AcAg6 Ag

Computed at

2023-05-29 15:44:43.160932

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: agm005540147).

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 agm005540147
data_agm005540147
_cell_length_a     9.33927
_cell_length_b     9.33928
_cell_length_c     9.33927
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       576.00265
_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 0.75000 0.75000 0.75000 1.00000
  Ac2 Ac 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.43772 0.56228 0.20099 1.00000
  Ag2 Ag 0.20099 0.79901 0.43772 1.00000
  Ag3 Ag 0.79901 0.20099 0.56228 1.00000
  Ag4 Ag 0.56228 0.43772 0.79901 1.00000
  Ag5 Ag 0.56228 0.79901 0.20099 1.00000
  Ag6 Ag 0.79901 0.56228 0.43772 1.00000
  Ag7 Ag 0.20099 0.43772 0.56228 1.00000
  Ag8 Ag 0.43772 0.20099 0.79901 1.00000
  Ag9 Ag 0.79901 0.43772 0.20099 1.00000
  Ag10 Ag 0.56228 0.20099 0.43772 1.00000
  Ag11 Ag 0.43772 0.79901 0.56228 1.00000
  Ag12 Ag 0.20099 0.56228 0.79901 1.00000
  Ag13 Ag 0.29901 0.93772 0.06228 1.00000
  Ag14 Ag 0.06228 0.70099 0.29901 1.00000
  Ag15 Ag 0.93772 0.29901 0.70099 1.00000
  Ag16 Ag 0.70099 0.06228 0.93772 1.00000
  Ag17 Ag 0.29901 0.70099 0.93772 1.00000
  Ag18 Ag 0.06228 0.93772 0.70099 1.00000
  Ag19 Ag 0.93772 0.06228 0.29901 1.00000
  Ag20 Ag 0.70099 0.29901 0.06228 1.00000
  Ag21 Ag 0.29901 0.06228 0.70099 1.00000
  Ag22 Ag 0.06228 0.29901 0.93772 1.00000
  Ag23 Ag 0.93772 0.70099 0.06228 1.00000
  Ag24 Ag 0.70099 0.93772 0.29901 1.00000
  Ag25 Ag 0.50000 0.50000 0.50000 1.00000
  Ag26 Ag 0.00000 0.00000 0.00000 1.00000
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