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Li4(HgSb)3

Alexandria ALEX

Alex-ID: agm005682059 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Li4(HgSb)3
Alex-ID
agm005682059
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
464.76
ų
Cell a
8.4518
Å
Cell b
8.4518
Å
Cell c
8.4518
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4(HgSb)3
Li
8.00 · 40.0%
Hg
6.00 · 30.0%
Sb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.2380
eV/atom
Corrected total energy
-46.9697
eV
Raw total energy
-46.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Sb Hg Li2Sb

Computed at

2023-06-29 08:37:48.375934

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: agm005682059).

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 agm005682059
data_agm005682059
_cell_length_a     8.45184
_cell_length_b     8.45184
_cell_length_c     8.45184
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       464.76405
_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 0.00000 0.00000 0.26232 1.00000
  Li2 Li 0.50000 0.26232 0.50000 1.00000
  Li3 Li 0.73768 0.23768 0.23768 1.00000
  Li4 Li 0.00000 0.00000 0.76232 1.00000
  Li5 Li 0.76232 0.50000 1.00000 1.00000
  Li6 Li 0.50000 0.76232 0.50000 1.00000
  Li7 Li 0.26232 0.50000 1.00000 1.00000
  Li8 Li 0.23768 0.73768 0.73768 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Sb1 Sb 0.62500 0.75000 0.87500 1.00000
  Sb2 Sb 0.87500 0.25000 0.62500 1.00000
  Sb3 Sb 0.12500 0.37500 0.25000 1.00000
  Sb4 Sb 0.37500 0.12500 0.75000 1.00000
  Sb5 Sb 0.25000 0.87500 0.12500 1.00000
  Sb6 Sb 0.75000 0.62500 0.37500 1.00000
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