Navigation

HEAS Data Platform · Materials Science Database

Li7SiHg3

Alexandria ALEX

Alex-ID: agm005991936 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Li7SiHg3
Alex-ID
agm005991936
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.51
ų
Cell a
2.9314
Å
Cell b
13.6231
Å
Cell c
10.4152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7SiHg3
Li
14.00 · 63.6%
Si
2.00 · 9.1%
Hg
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-43.4870
eV
Raw total energy
-43.4870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_280_spg63

Decomposition

Li4Hg3 Li2Hg Li5Si2

Computed at

2023-08-12 01:48:40.479100

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: agm005991936).

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 agm005991936
data_agm005991936
_cell_length_a     2.93137
_cell_length_b     13.62309
_cell_length_c     10.41519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.17632
_cell_volume       413.50972
_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 0.47398 0.94796 0.75000 1.00000
  Li2 Li 0.52602 0.05204 0.25000 1.00000
  Li3 Li 0.45457 0.90914 0.45344 1.00000
  Li4 Li 0.54543 0.09086 0.54656 1.00000
  Li5 Li 0.54543 0.09086 0.95344 1.00000
  Li6 Li 0.45457 0.90914 0.04656 1.00000
  Li7 Li 0.36471 0.72942 0.37535 1.00000
  Li8 Li 0.63529 0.27058 0.62465 1.00000
  Li9 Li 0.29651 0.59303 0.59109 1.00000
  Li10 Li 0.70349 0.40697 0.40891 1.00000
  Li11 Li 0.70349 0.40698 0.09109 1.00000
  Li12 Li 0.29651 0.59302 0.90891 1.00000
  Li13 Li 0.36471 0.72942 0.12465 1.00000
  Li14 Li 0.63529 0.27058 0.87535 1.00000
  Si1 Si 0.93677 0.87355 0.25000 1.00000
  Si2 Si 0.06323 0.12645 0.75000 1.00000
  Hg1 Hg 0.11263 0.22527 0.39214 1.00000
  Hg2 Hg 0.88737 0.77473 0.60786 1.00000
  Hg3 Hg 0.21430 0.42859 0.75000 1.00000
  Hg4 Hg 0.78570 0.57141 0.25000 1.00000
  Hg5 Hg 0.11263 0.22527 0.10786 1.00000
  Hg6 Hg 0.88737 0.77473 0.89214 1.00000
Get direct link