Navigation

HEAS Data Platform · Materials Science Database

Pm(HgPd)6

Alexandria ALEX

Alex-ID: agm006099092 · Space group: Immm (#71)

Basic Information

Formula
Pm(HgPd)6
Alex-ID
agm006099092
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.31
ų
Cell a
5.6382
Å
Cell b
7.3356
Å
Cell c
7.3356
Å
α angle
79.19
°
β angle
67.40
°
γ angle
67.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(HgPd)6
Pm
1.00 · 7.7%
Hg
6.00 · 46.2%
Pd
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-41.8009
eV
Raw total energy
-41.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

PmHgPd4 Hg2Pd Hg

Computed at

2023-08-07 15:37:41.744237

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: agm006099092).

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 agm006099092
data_agm006099092
_cell_length_a     5.63818
_cell_length_b     7.33562
_cell_length_c     7.33562
_cell_angle_alpha  79.18965
_cell_angle_beta   67.39960
_cell_angle_gamma  67.39961
_cell_volume       258.30622
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.34146 0.65854 0.65854 1.00000
  Hg2 Hg 0.65854 0.34146 0.34146 1.00000
  Hg3 Hg 0.00000 0.33474 0.66526 1.00000
  Hg4 Hg 1.00000 0.66526 0.33474 1.00000
  Hg5 Hg 0.32108 0.17892 0.17892 1.00000
  Hg6 Hg 0.67892 0.82108 0.82108 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.50000 0.76244 0.23756 1.00000
  Pd6 Pd 0.50000 0.23756 0.76244 1.00000
Get direct link