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Y(Cd2Ag)2

Alexandria ALEX

Alex-ID: agm005837366 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(Cd2Ag)2
Alex-ID
agm005837366
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.60
ų
Cell a
5.5633
Å
Cell b
5.9086
Å
Cell c
5.9087
Å
α angle
77.79
°
β angle
62.07
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Cd2Ag)2
Y
1.00 · 14.3%
Cd
4.00 · 57.1%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-16.9792
eV
Raw total energy
-16.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Y11Cd45 CdAg YCd2Ag

Computed at

2023-10-16 11:57:18

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: agm005837366).

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 agm005837366
data_agm005837366
_cell_length_a     5.56334
_cell_length_b     5.90861
_cell_length_c     5.90869
_cell_angle_alpha  77.78721
_cell_angle_beta   62.06804
_cell_angle_gamma  62.06792
_cell_volume       151.60268
_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 0.00002 1.00000 1.00000 1.00000
  Cd1 Cd 0.69687 0.60767 0.99851 1.00000
  Cd2 Cd 0.30312 0.39233 0.00149 1.00000
  Cd3 Cd 0.69689 0.99851 0.60765 1.00000
  Cd4 Cd 0.30312 0.00149 0.39235 1.00000
  Ag1 Ag 0.74960 0.49962 0.49962 1.00000
  Ag2 Ag 0.25037 0.50038 0.50038 1.00000
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