Navigation

HEAS Data Platform · Materials Science Database

Li6Hg5Pd

Alexandria ALEX

Alex-ID: agm077745859 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Hg5Pd
Alex-ID
agm077745859
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.98
ų
Cell a
7.4588
Å
Cell b
7.4588
Å
Cell c
6.2485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Hg5Pd
Li
6.00 · 50.0%
Hg
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-22.8403
eV
Raw total energy
-22.8403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
2.1967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Li6Hg5Pd

Computed at

2025-01-09 17:00:19

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: agm077745859).

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 agm077745859
data_agm077745859
_cell_length_a     7.45878
_cell_length_b     7.45878
_cell_length_c     6.24850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25211
_cell_volume       207.98235
_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
  Li1 Li 0.33713 0.66287 0.76003 1.00000
  Li2 Li 0.66287 0.33713 0.23997 1.00000
  Li3 Li 0.33713 0.66287 0.23997 1.00000
  Li4 Li 0.66287 0.33713 0.76003 1.00000
  Li5 Li 0.00000 0.00000 0.24375 1.00000
  Li6 Li 0.00000 0.00000 0.75625 1.00000
  Hg1 Hg 0.15811 0.84189 0.00000 1.00000
  Hg2 Hg 0.84189 0.15811 0.00000 1.00000
  Hg3 Hg 0.16795 0.83205 0.50000 1.00000
  Hg4 Hg 0.83205 0.16795 0.50000 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link