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CaY2CdHg4

Alexandria ALEX

Alex-ID: agm004792196 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaY2CdHg4
Alex-ID
agm004792196
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.37
ų
Cell a
5.1851
Å
Cell b
5.1851
Å
Cell c
9.0709
Å
α angle
73.39
°
β angle
73.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2CdHg4
Ca
1.00 · 12.5%
Y
2.00 · 25.0%
Cd
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.4206
eV/atom
Corrected total energy
-20.6605
eV
Raw total energy
-20.6605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1024
eV
DOS at Fermi level
3.3768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

YCdHg Ca4YHg5 Y2CdHg3 Ca3Hg4

Computed at

2023-01-21 19:39:50.212867

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: agm004792196).

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 agm004792196
data_agm004792196
_cell_length_a     5.18512
_cell_length_b     5.18512
_cell_length_c     9.07091
_cell_angle_alpha  73.39269
_cell_angle_beta   73.39269
_cell_angle_gamma  60.00000
_cell_volume       199.36961
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75573 0.75573 0.73280 1.00000
  Y2 Y 0.24427 0.24427 0.26720 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.37147 0.37147 0.88559 1.00000
  Hg2 Hg 0.87735 0.87735 0.36794 1.00000
  Hg3 Hg 0.12265 0.12265 0.63206 1.00000
  Hg4 Hg 0.62853 0.62853 0.11441 1.00000
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