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Li2Hg4Pd

Alexandria ALEX

Alex-ID: agm003463552 · Space group: C2/m (#12)

Basic Information

Formula
Li2Hg4Pd
Alex-ID
agm003463552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.38
ų
Cell a
3.1504
Å
Cell b
7.0923
Å
Cell c
7.4441
Å
α angle
116.69
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hg4Pd
Li
2.00 · 28.6%
Hg
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-11.6455
eV
Raw total energy
-11.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
2.0445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

LiHgPd Li5Hg6Pd Hg

Computed at

2022-02-17 22:13:23.093992

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: agm003463552).

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 agm003463552
data_agm003463552
_cell_length_a     3.15038
_cell_length_b     7.09234
_cell_length_c     7.44415
_cell_angle_alpha  116.68969
_cell_angle_beta   102.21620
_cell_angle_gamma  90.00000
_cell_volume       144.37916
_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 0.78760 0.75427 0.57519 1.00000
  Li2 Li 0.21240 0.24573 0.42481 1.00000
  Hg1 Hg 0.86448 0.19148 0.72896 1.00000
  Hg2 Hg 0.13552 0.80852 0.27104 1.00000
  Hg3 Hg 0.59130 0.37905 0.18260 1.00000
  Hg4 Hg 0.40870 0.62095 0.81740 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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