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Y2HgPd6

Alexandria ALEX

Alex-ID: agm003488231 · Space group: C2/m (#12)

Basic Information

Formula
Y2HgPd6
Alex-ID
agm003488231
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.05
ų
Cell a
5.3577
Å
Cell b
7.7632
Å
Cell c
7.4198
Å
α angle
121.54
°
β angle
130.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HgPd6
Y
2.00 · 22.2%
Hg
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
-0.5037
eV/atom
Corrected total energy
-48.9769
eV
Raw total energy
-48.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.5857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_932_spg12

Decomposition

YPd3 Hg

Computed at

2022-03-12 07:41:18.021542

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: agm003488231).

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 agm003488231
data_agm003488231
_cell_length_a     5.35775
_cell_length_b     7.76318
_cell_length_c     7.41984
_cell_angle_alpha  121.54293
_cell_angle_beta   130.13735
_cell_angle_gamma  90.00000
_cell_volume       172.04811
_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 0.75101 0.69221 0.38441 1.00000
  Y2 Y 0.24899 0.30779 0.61559 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.16074 0.47834 0.30238 1.00000
  Pd2 Pd 0.83926 0.17595 0.69762 1.00000
  Pd3 Pd 0.83926 0.52166 0.69762 1.00000
  Pd4 Pd 0.50000 0.17712 0.00000 1.00000
  Pd5 Pd 0.16074 0.82405 0.30238 1.00000
  Pd6 Pd 0.50000 0.82288 1.00000 1.00000
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