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LiHg3Pd2

Alexandria ALEX

Alex-ID: agm033002280 · Space group: P-3m1 (#164)

Basic Information

Formula
LiHg3Pd2
Alex-ID
agm033002280
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
216.93
ų
Cell a
4.6558
Å
Cell b
4.6558
Å
Cell c
11.5557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHg3Pd2
Li
2.00 · 16.7%
Hg
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2269
eV/atom
Corrected total energy
-29.4876
eV
Raw total energy
-29.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0826
eV
DOS at Fermi level
4.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Hg2Pd LiHgPd

Computed at

2025-04-15 06:37:40

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: agm033002280).

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 agm033002280
data_agm033002280
_cell_length_a     4.65585
_cell_length_b     4.65585
_cell_length_c     11.55566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.93164
_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 0.33333 0.66667 0.66466 1.00000
  Li2 Li 0.66667 0.33333 0.33534 1.00000
  Hg1 Hg 0.33333 0.66667 0.41505 1.00000
  Hg2 Hg 0.66667 0.33333 0.08568 1.00000
  Hg3 Hg 0.00000 0.00000 0.74853 1.00000
  Hg4 Hg 0.00000 0.00000 0.25147 1.00000
  Hg5 Hg 0.33333 0.66667 0.91432 1.00000
  Hg6 Hg 0.66667 0.33333 0.58495 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.16597 1.00000
  Pd3 Pd 0.66667 0.33333 0.83403 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
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