Li4(HgPd)3

Alexandria ALEX

Alex-ID: agm005682053 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula

Li4(HgPd)3

Alex-ID

agm005682053

Elements

Sites

Space group

I-43d (#220)

Crystal system

cubic

Volume

366.00

Å³

Cell a

7.8049

Cell b

7.8049

Cell c

7.8049

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4(HgPd)3

8.00 · 40.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.1192

eV/atom

Formation energy

-0.2735

eV/atom

Corrected total energy

-54.1033

Raw total energy

-54.1033

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.7696

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

LiHgPd Li2HgPd

Computed at

2023-06-29 08:34:58.184662

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: agm005682053).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005682053
data_agm005682053
_cell_length_a     7.80493
_cell_length_b     7.80493
_cell_length_c     7.80493
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       366.00342
_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 1.00000 1.00000 0.27642 1.00000
  Li2 Li 0.50000 0.27642 0.50000 1.00000
  Li3 Li 0.72358 0.22358 0.22358 1.00000
  Li4 Li 1.00000 1.00000 0.77642 1.00000
  Li5 Li 0.77642 0.50000 1.00000 1.00000
  Li6 Li 0.50000 0.77642 0.50000 1.00000
  Li7 Li 0.27642 0.50000 1.00000 1.00000
  Li8 Li 0.22358 0.72358 0.72358 1.00000
  Hg1 Hg 0.62500 0.75000 0.87500 1.00000
  Hg2 Hg 0.87500 0.25000 0.62500 1.00000
  Hg3 Hg 0.12500 0.37500 0.25000 1.00000
  Hg4 Hg 0.37500 0.12500 0.75000 1.00000
  Hg5 Hg 0.25000 0.87500 0.12500 1.00000
  Hg6 Hg 0.75000 0.62500 0.37500 1.00000
  Pd1 Pd 0.12500 0.75000 0.37500 1.00000
  Pd2 Pd 0.37500 0.25000 0.12500 1.00000
  Pd3 Pd 0.62500 0.87500 0.25000 1.00000
  Pd4 Pd 0.87500 0.62500 0.75000 1.00000
  Pd5 Pd 0.25000 0.37500 0.62500 1.00000
  Pd6 Pd 0.75000 0.12500 0.87500 1.00000

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