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AcAg5

Alexandria ALEX

Alex-ID: agm003299337 · Space group: F-43m (#216)

Basic Information

Formula
AcAg5
Alex-ID
agm003299337
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
131.22
ų
Cell a
5.7039
Å
Cell b
5.7039
Å
Cell c
5.7039
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAg5
Ac
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-19.3639
eV
Raw total energy
-19.3639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

AcAg3 AcAg6

Computed at

2022-01-17 13:25:02.560446

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: agm003299337).

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 agm003299337
data_agm003299337
_cell_length_a     5.70391
_cell_length_b     5.70391
_cell_length_c     5.70391
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       131.22109
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25000 0.25000 0.25000 1.00000
  Ag2 Ag 0.62387 0.62387 0.12839 1.00000
  Ag3 Ag 0.62387 0.62387 0.62387 1.00000
  Ag4 Ag 0.62387 0.12839 0.62387 1.00000
  Ag5 Ag 0.12839 0.62387 0.62387 1.00000
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