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Li8HgPd3

Alexandria ALEX

Alex-ID: agm005973166 · Space group: Fmmm (#69)

Basic Information

Formula
Li8HgPd3
Alex-ID
agm005973166
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
189.51
ų
Cell a
8.7657
Å
Cell b
7.9356
Å
Cell c
8.7658
Å
α angle
37.19
°
β angle
116.25
°
γ angle
142.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8HgPd3
Li
8.00 · 66.7%
Hg
1.00 · 8.3%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.2931
eV/atom
Corrected total energy
-34.7672
eV
Raw total energy
-34.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_367_spg69

Decomposition

Li2Hg Li2Pd

Computed at

2023-09-08 08:59:11.225197

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: agm005973166).

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 agm005973166
data_agm005973166
_cell_length_a     8.76569
_cell_length_b     7.93559
_cell_length_c     8.76576
_cell_angle_alpha  37.19462
_cell_angle_beta   116.25039
_cell_angle_gamma  142.80516
_cell_volume       189.50848
_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 0.16300 0.00000 0.35391 1.00000
  Li2 Li 0.41834 0.50766 0.58178 1.00000
  Li3 Li 0.91068 0.49234 0.08943 1.00000
  Li4 Li 0.64607 0.00000 0.83690 1.00000
  Li5 Li 0.83689 1.00000 0.64602 1.00000
  Li6 Li 0.58175 0.49230 0.41829 1.00000
  Li7 Li 0.08946 0.50770 0.91059 1.00000
  Li8 Li 0.35395 1.00000 0.16316 1.00000
  Hg1 Hg 0.99998 1.00000 0.99993 1.00000
  Pd1 Pd 0.75005 0.49997 0.75009 1.00000
  Pd2 Pd 0.25008 0.50003 0.25006 1.00000
  Pd3 Pd 0.49995 1.00000 0.49997 1.00000
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