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Y4AlAg12

Alexandria ALEX

Alex-ID: agm099565321 · Space group: P4/mmm (#123)

Basic Information

Formula
Y4AlAg12
Alex-ID
agm099565321
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
362.14
ų
Cell a
8.7593
Å
Cell b
8.7593
Å
Cell c
4.7199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4AlAg12
Y
4.00 · 23.5%
Al
1.00 · 5.9%
Ag
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.1296
eV/atom
Corrected total energy
-66.0152
eV
Raw total energy
-66.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Y4Al7Ag5 YAlAg Y14Ag51

Computed at

2025-04-13 04:58:12

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: agm099565321).

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 agm099565321
data_agm099565321
_cell_length_a     8.75933
_cell_length_b     8.75933
_cell_length_c     4.71989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.13705
_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
  Y1 Y 0.75618 0.75618 0.00000 1.00000
  Y2 Y 0.24382 0.75618 0.00000 1.00000
  Y3 Y 0.75618 0.24382 0.00000 1.00000
  Y4 Y 0.24382 0.24382 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.68870 0.50000 1.00000
  Ag2 Ag 0.50000 0.72965 0.50000 1.00000
  Ag3 Ag 0.00000 0.31130 0.50000 1.00000
  Ag4 Ag 0.50000 0.27035 0.50000 1.00000
  Ag5 Ag 0.68870 0.00000 0.50000 1.00000
  Ag6 Ag 0.31130 0.00000 0.50000 1.00000
  Ag7 Ag 0.72965 0.50000 0.50000 1.00000
  Ag8 Ag 0.27035 0.50000 0.50000 1.00000
  Ag9 Ag 0.00000 0.00000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.00000 1.00000
  Ag11 Ag 0.00000 0.50000 0.00000 1.00000
  Ag12 Ag 0.50000 0.50000 0.00000 1.00000
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