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YAlAg

Alexandria ALEX

Alex-ID: agm002197878 · Space group: P-62m (#189)

Basic Information

Formula
YAlAg
Alex-ID
agm002197878
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
194.29
ų
Cell a
4.0214
Å
Cell b
7.4691
Å
Cell c
7.4691
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlAg
Y
3.00 · 33.3%
Al
3.00 · 33.3%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-42.9105
eV
Raw total energy
-42.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

YAlAg

Computed at

2018-07-06 06:54:31

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: agm002197878).

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 agm002197878
data_agm002197878
_cell_length_a     4.02142
_cell_length_b     7.46908
_cell_length_c     7.46908
_cell_angle_alpha  120.00109
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.28534
_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 0.50000 1.00000 0.58790 1.00000
  Y2 Y 0.50000 0.41210 0.41210 1.00000
  Y3 Y 0.50000 0.58790 1.00000 1.00000
  Al1 Al 0.00000 1.00000 0.24572 1.00000
  Al2 Al 0.00000 0.75428 0.75428 1.00000
  Al3 Al 0.00000 0.24572 1.00000 1.00000
  Ag1 Ag 0.50000 1.00000 1.00000 1.00000
  Ag2 Ag 0.00000 0.33333 0.66667 1.00000
  Ag3 Ag 0.00000 0.66667 0.33333 1.00000
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