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Li3Hg2Pt

Alexandria ALEX

Alex-ID: agm005707218 · Space group: P2/m (#10)

Basic Information

Formula
Li3Hg2Pt
Alex-ID
agm005707218
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.84
ų
Cell a
4.6265
Å
Cell b
7.2422
Å
Cell c
6.0758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Hg2Pt
Li
6.00 · 50.0%
Hg
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.3888
eV/atom
Corrected total energy
-29.7687
eV
Raw total energy
-29.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
3.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

LiHg LiPt

Computed at

2023-08-29 16:56:51.451160

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: agm005707218).

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 agm005707218
data_agm005707218
_cell_length_a     4.62648
_cell_length_b     7.24217
_cell_length_c     6.07577
_cell_angle_alpha  90.00011
_cell_angle_beta   90.00034
_cell_angle_gamma  74.16194
_cell_volume       195.84495
_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 0.83574 0.35135 0.77916 1.00000
  Li2 Li 0.50000 0.00000 0.22995 1.00000
  Li3 Li 0.16426 0.64865 0.22084 1.00000
  Li4 Li 0.83574 0.35135 0.22084 1.00000
  Li5 Li 0.16426 0.64865 0.77916 1.00000
  Li6 Li 0.50000 1.00000 0.77005 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.34385 0.32859 0.50000 1.00000
  Hg4 Hg 0.65615 0.67141 0.50000 1.00000
  Pt1 Pt 0.34977 0.32629 1.00000 1.00000
  Pt2 Pt 0.65023 0.67371 0.00000 1.00000
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