Navigation

HEAS Data Platform · Materials Science Database

Y2CdAgHg4

Alexandria ALEX

Alex-ID: agm033466497 · Space group: R-3m (#166)

Basic Information

Formula
Y2CdAgHg4
Alex-ID
agm033466497
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.73
ų
Cell a
8.7575
Å
Cell b
8.7575
Å
Cell c
8.7575
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CdAgHg4
Y
2.00 · 25.0%
Cd
1.00 · 12.5%
Ag
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-20.7497
eV
Raw total energy
-20.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

YAgHg2 YCdHg2

Computed at

2025-01-29 17:34:17

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: agm033466497).

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 agm033466497
data_agm033466497
_cell_length_a     8.75750
_cell_length_b     8.75750
_cell_length_c     8.75750
_cell_angle_alpha  33.54998
_cell_angle_beta   33.54998
_cell_angle_gamma  33.54998
_cell_volume       182.72642
_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 0.25006 0.25006 0.25006 1.00000
  Y2 Y 0.74994 0.74994 0.74994 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.62351 0.62351 0.62351 1.00000
  Hg2 Hg 0.12674 0.12674 0.12674 1.00000
  Hg3 Hg 0.87326 0.87326 0.87326 1.00000
  Hg4 Hg 0.37649 0.37649 0.37649 1.00000
Get direct link