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Li2Hg2Sb

Alexandria ALEX

Alex-ID: agm003406002 · Space group: Ibam (#72)

Basic Information

Formula
Li2Hg2Sb
Alex-ID
agm003406002
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
244.64
ų
Cell a
6.2261
Å
Cell b
5.9874
Å
Cell c
7.8564
Å
α angle
112.40
°
β angle
113.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hg2Sb
Li
4.00 · 40.0%
Hg
4.00 · 40.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-19.3638
eV
Raw total energy
-19.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
2.9525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Hg Li2Sb

Computed at

2022-02-11 02:22:04.322701

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: agm003406002).

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 agm003406002
data_agm003406002
_cell_length_a     6.22605
_cell_length_b     5.98739
_cell_length_c     7.85638
_cell_angle_alpha  112.39891
_cell_angle_beta   113.34345
_cell_angle_gamma  90.00000
_cell_volume       244.64444
_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 0.33094 0.49302 0.66188 1.00000
  Li2 Li 0.66906 0.50698 0.33812 1.00000
  Li3 Li 0.16906 0.83114 0.33812 1.00000
  Li4 Li 0.83094 0.16886 0.66188 1.00000
  Hg1 Hg 0.87599 0.76360 0.75198 1.00000
  Hg2 Hg 0.12401 0.23640 0.24802 1.00000
  Hg3 Hg 0.62401 0.01162 0.24802 1.00000
  Hg4 Hg 0.37599 0.98838 0.75198 1.00000
  Sb1 Sb 0.75000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.50000 0.00000 1.00000
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