Navigation

HEAS Data Platform · Materials Science Database

Li(HgPd)3

Alexandria ALEX

Alex-ID: agm005905366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li(HgPd)3
Alex-ID
agm005905366
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.44
ų
Cell a
5.5860
Å
Cell b
5.6565
Å
Cell c
5.5860
Å
α angle
109.73
°
β angle
109.21
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HgPd)3
Li
1.00 · 14.3%
Hg
3.00 · 42.9%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2163
eV/atom
Corrected total energy
-20.0896
eV
Raw total energy
-20.0896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Hg2Pd LiHgPd LiHg5Pd6

Computed at

2023-08-06 05:41:17.271324

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: agm005905366).

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 agm005905366
data_agm005905366
_cell_length_a     5.58601
_cell_length_b     5.65646
_cell_length_c     5.58601
_cell_angle_alpha  109.72688
_cell_angle_beta   109.21435
_cell_angle_gamma  109.72689
_cell_volume       135.43989
_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 0.00000 0.50335 0.00000 1.00000
  Hg1 Hg 0.50001 0.00364 0.00000 1.00000
  Hg2 Hg 0.49999 0.50363 0.49999 1.00000
  Hg3 Hg 0.00000 0.00364 0.50001 1.00000
  Pd1 Pd 0.50004 0.50360 0.00000 1.00000
  Pd2 Pd 0.49996 0.00355 0.49996 1.00000
  Pd3 Pd 0.00000 0.50360 0.50004 1.00000
Get direct link