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Ac5Ag3

Alexandria ALEX

Alex-ID: agm005534883 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac5Ag3
Alex-ID
agm005534883
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.39
ų
Cell a
3.9534
Å
Cell b
3.9534
Å
Cell c
17.8124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ag3
Ac
5.00 · 62.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-30.5648
eV
Raw total energy
-30.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.4908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_4_spg123

Decomposition

AcAg Ac

Computed at

2023-05-27 22:04:12.153367

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: agm005534883).

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 agm005534883
data_agm005534883
_cell_length_a     3.95337
_cell_length_b     3.95337
_cell_length_c     17.81242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.39275
_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 0.22199 1.00000
  Ac2 Ac 0.50000 0.50000 0.61234 1.00000
  Ac3 Ac 0.50000 0.50000 0.38766 1.00000
  Ac4 Ac 0.00000 0.00000 0.77801 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.11132 1.00000
  Ag2 Ag 0.50000 0.50000 0.88868 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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