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Y(Cd3Ag2)2

Alexandria ALEX

Alex-ID: agm003661510 · Space group: I-42m (#121)

Basic Information

Formula
Y(Cd3Ag2)2
Alex-ID
agm003661510
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
265.43
ų
Cell a
7.2330
Å
Cell b
7.2330
Å
Cell c
7.2330
Å
α angle
89.10
°
β angle
120.52
°
γ angle
120.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Cd3Ag2)2
Y
1.00 · 9.1%
Cd
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-23.4770
eV
Raw total energy
-23.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_183_spg121

Decomposition

Y11Cd45 CdAg YCd2Ag

Computed at

2022-04-08 14:01:12.951488

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: agm003661510).

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 agm003661510
data_agm003661510
_cell_length_a     7.23302
_cell_length_b     7.23302
_cell_length_c     7.23302
_cell_angle_alpha  89.09919
_cell_angle_beta   120.52144
_cell_angle_gamma  120.52144
_cell_volume       265.42972
_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
  Cd1 Cd 0.00000 0.88460 0.54583 1.00000
  Cd2 Cd 0.00000 0.54583 0.88460 1.00000
  Cd3 Cd 0.66123 0.11540 0.11540 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.33877 0.45417 0.45417 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.25553 0.60932 1.00000
  Ag2 Ag 0.64621 0.39068 0.39068 1.00000
  Ag3 Ag 0.00000 0.60932 0.25553 1.00000
  Ag4 Ag 0.35379 0.74447 0.74447 1.00000
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