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YAg5

Alexandria ALEX

Alex-ID: agm008247802 · Space group: P6/mmm (#191)

Basic Information

Formula
YAg5
Alex-ID
agm008247802
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.67
ų
Cell a
4.7877
Å
Cell b
4.7877
Å
Cell c
6.1290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAg5
Y
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.1086
eV/atom
Corrected total energy
-21.3709
eV
Raw total energy
-21.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1249_spg8

Decomposition

Y14Ag51 Ag

Computed at

2025-04-03 20:27:00

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: agm008247802).

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 agm008247802
data_agm008247802
_cell_length_a     4.78773
_cell_length_b     4.78773
_cell_length_c     6.12898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.66847
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.26647 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.66667 0.33333 0.73353 1.00000
  Ag4 Ag 0.66667 0.33333 0.26647 1.00000
  Ag5 Ag 0.33333 0.66667 0.73353 1.00000
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