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Y6HgPd2

Alexandria ALEX

Alex-ID: agm005697766 · Space group: Immm (#71)

Basic Information

Formula
Y6HgPd2
Alex-ID
agm005697766
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
481.99
ų
Cell a
8.5662
Å
Cell b
8.5662
Å
Cell c
8.5662
Å
α angle
105.62
°
β angle
110.13
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HgPd2
Y
12.00 · 66.7%
Hg
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-108.5914
eV
Raw total energy
-108.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.6555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Y4HgPd Y3Pd YPd

Computed at

2023-07-10 14:50:46.738341

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: agm005697766).

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 agm005697766
data_agm005697766
_cell_length_a     8.56621
_cell_length_b     8.56621
_cell_length_c     8.56621
_cell_angle_alpha  105.61965
_cell_angle_beta   110.12830
_cell_angle_gamma  112.74475
_cell_volume       481.99067
_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 0.53154 0.71293 0.81861 1.00000
  Y2 Y 0.46846 0.28707 0.18139 1.00000
  Y3 Y 0.10568 0.28707 0.81861 1.00000
  Y4 Y 0.89432 0.71293 0.18139 1.00000
  Y5 Y 0.80492 0.76120 0.56612 1.00000
  Y6 Y 0.19508 0.23880 0.43388 1.00000
  Y7 Y 0.19508 0.76120 0.95628 1.00000
  Y8 Y 0.80492 0.23880 0.04372 1.00000
  Y9 Y 0.70083 0.37199 0.67116 1.00000
  Y10 Y 0.29917 0.62801 0.32884 1.00000
  Y11 Y 0.29917 0.97033 0.67116 1.00000
  Y12 Y 0.70083 0.02967 0.32884 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.36694 0.86694 1.00000
  Pd2 Pd 0.50000 0.63306 0.13306 1.00000
  Pd3 Pd 0.65420 0.00000 0.65420 1.00000
  Pd4 Pd 0.34580 1.00000 0.34580 1.00000
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