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Ac5YAg4

Alexandria ALEX

Alex-ID: agm006113558 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac5YAg4
Alex-ID
agm006113558
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
327.17
ų
Cell a
3.9507
Å
Cell b
3.9507
Å
Cell c
20.9617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5YAg4
Ac
5.00 · 50.0%
Y
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-40.3381
eV
Raw total energy
-40.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

YAg Ac AcAg

Computed at

2023-10-18 09:33:36

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: agm006113558).

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 agm006113558
data_agm006113558
_cell_length_a     3.95070
_cell_length_b     3.95070
_cell_length_c     20.96173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.17077
_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 0.50000 0.50000 0.12154 1.00000
  Ac2 Ac 0.50000 0.50000 0.30924 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.50000 0.50000 0.69076 1.00000
  Ac5 Ac 0.50000 0.50000 0.87846 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.21374 1.00000
  Ag2 Ag 0.00000 0.00000 0.40541 1.00000
  Ag3 Ag 0.00000 0.00000 0.59459 1.00000
  Ag4 Ag 0.00000 0.00000 0.78626 1.00000
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