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Y4CdCuAg2

Alexandria ALEX

Alex-ID: agm004792002 · Space group: R-3m (#166)

Basic Information

Formula
Y4CdCuAg2
Alex-ID
agm004792002
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.48
ų
Cell a
5.1450
Å
Cell b
5.1450
Å
Cell c
8.9061
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CdCuAg2
Y
4.00 · 50.0%
Cd
1.00 · 12.5%
Cu
1.00 · 12.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-38.9651
eV
Raw total energy
-38.9651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y5CdAg4 YCd YCu

Computed at

2022-07-14 08:43:02.892271

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: agm004792002).

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 agm004792002
data_agm004792002
_cell_length_a     5.14502
_cell_length_b     5.14502
_cell_length_c     8.90607
_cell_angle_alpha  73.21093
_cell_angle_beta   73.21093
_cell_angle_gamma  60.00000
_cell_volume       192.47850
_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 0.38090 0.38090 0.85729 1.00000
  Y2 Y 0.87002 0.87002 0.38993 1.00000
  Y3 Y 0.12998 0.12998 0.61007 1.00000
  Y4 Y 0.61910 0.61910 0.14271 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.74536 0.74536 0.76393 1.00000
  Ag2 Ag 0.25464 0.25464 0.23607 1.00000
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