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Li3(HgPd)4

Alexandria ALEX

Alex-ID: agm005707591 · Space group: Immm (#71)

Basic Information

Formula
Li3(HgPd)4
Alex-ID
agm005707591
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.67
ų
Cell a
3.0016
Å
Cell b
4.6777
Å
Cell c
13.9398
Å
α angle
99.84
°
β angle
96.24
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(HgPd)4
Li
3.00 · 27.3%
Hg
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2926
eV/atom
Corrected total energy
-31.1750
eV
Raw total energy
-31.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_56_spg71

Decomposition

Hg2Pd LiHgPd LiHg5Pd6

Computed at

2023-07-02 00:37:41.771988

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: agm005707591).

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 agm005707591
data_agm005707591
_cell_length_a     3.00157
_cell_length_b     4.67775
_cell_length_c     13.93982
_cell_angle_alpha  99.83503
_cell_angle_beta   96.23876
_cell_angle_gamma  90.00646
_cell_volume       191.66964
_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 0.65166 0.65038 0.30302 1.00000
  Li2 Li 0.34835 0.34969 0.69698 1.00000
  Li3 Li 0.99991 0.99998 0.00001 1.00000
  Hg1 Hg 0.06021 0.56003 0.12027 1.00000
  Hg2 Hg 0.93978 0.43995 0.87975 1.00000
  Hg3 Hg 0.82387 0.82537 0.64882 1.00000
  Hg4 Hg 0.17612 0.17471 0.35117 1.00000
  Pd1 Pd 0.58566 0.08574 0.17135 1.00000
  Pd2 Pd 0.76476 0.26474 0.52897 1.00000
  Pd3 Pd 0.23524 0.73534 0.47101 1.00000
  Pd4 Pd 0.41430 0.91422 0.82865 1.00000
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