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Y3(Hg2Pd)2

Alexandria ALEX

Alex-ID: agm005686200 · Space group: C2/c (#15)

Basic Information

Formula
Y3(Hg2Pd)2
Alex-ID
agm005686200
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
412.96
ų
Cell a
5.2960
Å
Cell b
9.0371
Å
Cell c
9.0371
Å
α angle
76.03
°
β angle
81.90
°
γ angle
81.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Hg2Pd)2
Y
6.00 · 33.3%
Hg
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.4989
eV/atom
Corrected total energy
-71.4180
eV
Raw total energy
-71.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.5990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

YHg3 Y3Hg3Pd2 YHgPd

Computed at

2023-06-29 06:44:40.083320

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: agm005686200).

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 agm005686200
data_agm005686200
_cell_length_a     5.29599
_cell_length_b     9.03711
_cell_length_c     9.03711
_cell_angle_alpha  76.02570
_cell_angle_beta   81.90279
_cell_angle_gamma  81.90280
_cell_volume       412.95793
_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 0.08422 0.96764 0.69752 1.00000
  Y2 Y 0.41578 0.30248 0.03236 1.00000
  Y3 Y 0.91578 0.03236 0.30248 1.00000
  Y4 Y 0.58422 0.69752 0.96764 1.00000
  Y5 Y 0.25000 0.39043 0.60957 1.00000
  Y6 Y 0.75000 0.60957 0.39043 1.00000
  Hg1 Hg 0.53140 0.07805 0.80676 1.00000
  Hg2 Hg 0.96860 0.19324 0.92195 1.00000
  Hg3 Hg 0.46860 0.92195 0.19324 1.00000
  Hg4 Hg 0.03140 0.80676 0.07805 1.00000
  Hg5 Hg 0.63998 0.82734 0.60425 1.00000
  Hg6 Hg 0.86002 0.39575 0.17266 1.00000
  Hg7 Hg 0.36002 0.17266 0.39575 1.00000
  Hg8 Hg 0.13998 0.60425 0.82734 1.00000
  Pd1 Pd 0.18768 0.73930 0.48290 1.00000
  Pd2 Pd 0.31232 0.51710 0.26070 1.00000
  Pd3 Pd 0.81232 0.26070 0.51710 1.00000
  Pd4 Pd 0.68768 0.48290 0.73930 1.00000
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