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Li7Hg4Ge

Alexandria ALEX

Alex-ID: agm003664557 · Space group: C2/m (#12)

Basic Information

Formula
Li7Hg4Ge
Alex-ID
agm003664557
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.02
ų
Cell a
5.0124
Å
Cell b
7.8365
Å
Cell c
7.1010
Å
α angle
64.60
°
β angle
69.33
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Hg4Ge
Li
7.00 · 58.3%
Hg
4.00 · 33.3%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.2115
eV/atom
Corrected total energy
-21.9957
eV
Raw total energy
-21.9957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Li4Hg3 Li8Ge3 LiHg

Computed at

2022-04-20 10:12:44.144518

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: agm003664557).

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 agm003664557
data_agm003664557
_cell_length_a     5.01239
_cell_length_b     7.83653
_cell_length_c     7.10099
_cell_angle_alpha  64.60086
_cell_angle_beta   69.33301
_cell_angle_gamma  71.34862
_cell_volume       231.02161
_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 0.81594 0.87466 0.49346 1.00000
  Li2 Li 0.18406 0.12534 0.50654 1.00000
  Li3 Li 0.07090 0.60154 0.25667 1.00000
  Li4 Li 0.92910 0.39846 0.74333 1.00000
  Li5 Li 0.22434 0.74721 0.80411 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.77566 0.25279 0.19589 1.00000
  Hg1 Hg 0.57060 0.27602 0.58279 1.00000
  Hg2 Hg 0.42940 0.72398 0.41721 1.00000
  Hg3 Hg 0.68785 0.64802 0.97629 1.00000
  Hg4 Hg 0.31215 0.35198 0.02371 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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