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Li2Hg2Pd3

Alexandria ALEX

Alex-ID: agm010068320 · Space group: C2/m (#12)

Basic Information

Formula
Li2Hg2Pd3
Alex-ID
agm010068320
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.92
ų
Cell a
4.9108
Å
Cell b
4.9108
Å
Cell c
6.4871
Å
α angle
81.72
°
β angle
98.28
°
γ angle
131.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hg2Pd3
Li
2.00 · 28.6%
Hg
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.3362
eV/atom
Corrected total energy
-22.4812
eV
Raw total energy
-22.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
2.6652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

LiHgPd2 LiHgPd

Computed at

2025-02-24 20:06:37

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: agm010068320).

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 agm010068320
data_agm010068320
_cell_length_a     4.91076
_cell_length_b     4.91076
_cell_length_c     6.48715
_cell_angle_alpha  81.72264
_cell_angle_beta   98.27736
_cell_angle_gamma  131.93490
_cell_volume       114.92255
_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 0.20363 0.79637 0.16154 1.00000
  Li2 Li 0.79637 0.20363 0.83846 1.00000
  Hg1 Hg 0.08524 0.91476 0.73064 1.00000
  Hg2 Hg 0.91476 0.08524 0.26936 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.36091 0.63909 0.57461 1.00000
  Pd3 Pd 0.63909 0.36091 0.42539 1.00000
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