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Y3(CdAg)4

Alexandria ALEX

Alex-ID: agm005693731 · Space group: Immm (#71)

Basic Information

Formula
Y3(CdAg)4
Alex-ID
agm005693731
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.73
ų
Cell a
3.9942
Å
Cell b
8.0551
Å
Cell c
9.2129
Å
α angle
115.92
°
β angle
102.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(CdAg)4
Y
3.00 · 27.3%
Cd
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-36.9626
eV
Raw total energy
-36.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

YCdAg2 YCdAg YCd2Ag

Computed at

2023-06-29 23:25:42.444130

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: agm005693731).

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 agm005693731
data_agm005693731
_cell_length_a     3.99416
_cell_length_b     8.05514
_cell_length_c     9.21293
_cell_angle_alpha  115.92312
_cell_angle_beta   102.51937
_cell_angle_gamma  89.99999
_cell_volume       258.72873
_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 0.11554 0.11554 0.23108 1.00000
  Y2 Y 0.88446 0.88446 0.76892 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.33612 0.14520 0.67223 1.00000
  Cd2 Cd 0.66388 0.47296 0.32777 1.00000
  Cd3 Cd 0.66388 0.85480 0.32777 1.00000
  Cd4 Cd 0.33612 0.52704 0.67223 1.00000
  Ag1 Ag 0.24075 0.74075 0.48150 1.00000
  Ag2 Ag 0.75925 0.25925 0.51850 1.00000
  Ag3 Ag 0.50000 0.81324 1.00000 1.00000
  Ag4 Ag 0.50000 0.18676 0.00000 1.00000
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