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Y2CdHg5

Alexandria ALEX

Alex-ID: agm003469488 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2CdHg5
Alex-ID
agm003469488
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.43
ų
Cell a
6.6866
Å
Cell b
6.6867
Å
Cell c
6.4474
Å
α angle
121.33
°
β angle
121.32
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CdHg5
Y
2.00 · 25.0%
Cd
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-17.9392
eV
Raw total energy
-17.9392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
7.5449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

YHg3 YCdHg2

Computed at

2022-03-24 14:58:15.826195

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: agm003469488).

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 agm003469488
data_agm003469488
_cell_length_a     6.68660
_cell_length_b     6.68666
_cell_length_c     6.44745
_cell_angle_alpha  121.32826
_cell_angle_beta   121.31716
_cell_angle_gamma  89.99108
_cell_volume       195.42619
_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 0.22209 0.72215 0.44427 1.00000
  Y2 Y 0.72212 0.22207 0.44425 1.00000
  Cd1 Cd 0.22105 0.22105 0.44198 1.00000
  Hg1 Hg 0.72151 0.22278 0.94433 1.00000
  Hg2 Hg 0.22279 0.22278 0.94435 1.00000
  Hg3 Hg 0.72155 0.72154 0.94429 1.00000
  Hg4 Hg 0.22276 0.72150 0.94430 1.00000
  Hg5 Hg 0.72313 0.72313 0.44625 1.00000
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