Navigation

HEAS Data Platform · Materials Science Database

YCd2Ag9

Alexandria ALEX

Alex-ID: agm003537522 · Space group: R-3m (#166)

Basic Information

Formula
YCd2Ag9
Alex-ID
agm003537522
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.33
ų
Cell a
5.5889
Å
Cell b
5.5889
Å
Cell c
9.6261
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd2Ag9
Y
1.00 · 8.3%
Cd
2.00 · 16.7%
Ag
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.0238
eV/atom
Corrected total energy
-34.2570
eV
Raw total energy
-34.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7842
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

YCdAg2 CdAg3 Y14Ag51

Computed at

2022-03-19 04:45:56.741134

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: agm003537522).

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 agm003537522
data_agm003537522
_cell_length_a     5.58890
_cell_length_b     5.58890
_cell_length_c     9.62612
_cell_angle_alpha  73.12417
_cell_angle_beta   73.12417
_cell_angle_gamma  60.00000
_cell_volume       245.33062
_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 0.85751 0.85751 0.42747 1.00000
  Cd2 Cd 0.14249 0.14249 0.57253 1.00000
  Ag1 Ag 0.66642 0.66642 0.00074 1.00000
  Ag2 Ag 0.33358 0.33358 0.99926 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.41267 0.41267 0.25592 1.00000
  Ag5 Ag 0.91874 0.41267 0.25592 1.00000
  Ag6 Ag 0.41267 0.91874 0.25592 1.00000
  Ag7 Ag 0.58733 0.58733 0.74408 1.00000
  Ag8 Ag 0.58733 0.08126 0.74408 1.00000
  Ag9 Ag 0.08126 0.58733 0.74408 1.00000
Get direct link