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Li7HgSb4

Alexandria ALEX

Alex-ID: agm003667595 · Space group: C2/m (#12)

Basic Information

Formula
Li7HgSb4
Alex-ID
agm003667595
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.14
ų
Cell a
5.0933
Å
Cell b
9.0507
Å
Cell c
6.4712
Å
α angle
84.16
°
β angle
66.83
°
γ angle
73.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7HgSb4
Li
7.00 · 58.3%
Hg
1.00 · 8.3%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.4146
eV/atom
Corrected total energy
-35.2228
eV
Raw total energy
-35.2228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sb Hg Li2Sb

Computed at

2022-04-20 10:15:07.654934

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: agm003667595).

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 agm003667595
data_agm003667595
_cell_length_a     5.09328
_cell_length_b     9.05071
_cell_length_c     6.47116
_cell_angle_alpha  84.16033
_cell_angle_beta   66.82526
_cell_angle_gamma  73.65776
_cell_volume       263.14224
_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 0.78610 0.90256 0.52524 1.00000
  Li2 Li 0.21390 0.09744 0.47476 1.00000
  Li3 Li 0.08392 0.65052 0.18164 1.00000
  Li4 Li 0.91608 0.34948 0.81836 1.00000
  Li5 Li 0.35682 0.55169 0.73467 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.64318 0.44831 0.26533 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.56923 0.23037 0.63116 1.00000
  Sb2 Sb 0.43077 0.76963 0.36884 1.00000
  Sb3 Sb 0.71275 0.68571 0.88879 1.00000
  Sb4 Sb 0.28725 0.31429 0.11121 1.00000
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