Navigation

HEAS Data Platform · Materials Science Database

Dy6Hg5Pd

Alexandria ALEX

Alex-ID: agm006113023 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6Hg5Pd
Alex-ID
agm006113023
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
299.85
ų
Cell a
5.2009
Å
Cell b
7.3973
Å
Cell c
8.2164
Å
α angle
90.00
°
β angle
71.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Hg5Pd
Hg
5.00 · 41.7%
Pd
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.5186
eV/atom
Corrected total energy
-40.8434
eV
Raw total energy
-40.8434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.6835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

DyHg DyPd

Computed at

2023-09-03 03:30:43.644041

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: agm006113023).

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 agm006113023
data_agm006113023
_cell_length_a     5.20088
_cell_length_b     7.39725
_cell_length_c     8.21642
_cell_angle_alpha  90.00031
_cell_angle_beta   71.54903
_cell_angle_gamma  90.00099
_cell_volume       299.85496
_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
  Hg1 Hg 0.66836 0.50000 0.66328 1.00000
  Hg2 Hg 0.32820 0.00000 0.34360 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.67180 1.00000 0.65640 1.00000
  Hg5 Hg 0.33164 0.50000 0.33672 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83878 0.75479 0.32245 1.00000
  Dy2 Dy 0.83878 0.24521 0.32245 1.00000
  Dy3 Dy 0.50000 0.23902 0.00000 1.00000
  Dy4 Dy 0.50000 0.76098 1.00000 1.00000
  Dy5 Dy 0.16122 0.75479 0.67755 1.00000
  Dy6 Dy 0.16122 0.24521 0.67755 1.00000
Get direct link