Navigation

HEAS Data Platform · Materials Science Database

YAg2

Alexandria ALEX

Alex-ID: agm005509923 · Space group: I4_1/amd (#141)

Basic Information

Formula
YAg2
Alex-ID
agm005509923
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
268.81
ų
Cell a
4.4579
Å
Cell b
4.4579
Å
Cell c
13.8887
Å
α angle
99.24
°
β angle
99.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAg2
Y
4.00 · 33.3%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-50.1136
eV
Raw total energy
-50.1136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.2965
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

YAg2

Computed at

2023-05-05 15:07:45

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: agm005509923).

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 agm005509923
data_agm005509923
_cell_length_a     4.45794
_cell_length_b     4.45794
_cell_length_c     13.88868
_cell_angle_alpha  99.23524
_cell_angle_beta   99.23524
_cell_angle_gamma  90.00000
_cell_volume       268.81011
_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 0.07730 0.07730 0.15461 1.00000
  Y2 Y 0.92270 0.92270 0.84539 1.00000
  Y3 Y 0.32730 0.82730 0.65461 1.00000
  Y4 Y 0.17270 0.67270 0.34539 1.00000
  Ag1 Ag 0.24808 0.24808 0.49616 1.00000
  Ag2 Ag 0.75192 0.75192 0.50384 1.00000
  Ag3 Ag 0.49808 0.99808 0.99616 1.00000
  Ag4 Ag 0.00192 0.50192 0.00384 1.00000
  Ag5 Ag 0.41762 0.41762 0.83524 1.00000
  Ag6 Ag 0.58238 0.58238 0.16476 1.00000
  Ag7 Ag 0.66762 0.16762 0.33524 1.00000
  Ag8 Ag 0.83238 0.33238 0.66476 1.00000
Get direct link