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Li7Hg12Bi

Alexandria ALEX

Alex-ID: agm005778197 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li7Hg12Bi
Alex-ID
agm005778197
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.12
ų
Cell a
5.7460
Å
Cell b
9.8150
Å
Cell c
9.8150
Å
α angle
116.29
°
β angle
101.25
°
γ angle
101.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Hg12Bi
Li
7.00 · 35.0%
Hg
12.00 · 60.0%
Bi
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-25.5399
eV
Raw total energy
-25.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Li6Hg5Bi LiHg Hg

Computed at

2023-07-16 01:03:58.394705

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: agm005778197).

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 agm005778197
data_agm005778197
_cell_length_a     5.74601
_cell_length_b     9.81502
_cell_length_c     9.81502
_cell_angle_alpha  116.28768
_cell_angle_beta   101.25311
_cell_angle_gamma  101.25312
_cell_volume       461.12440
_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 0.11776 0.76503 0.07122 1.00000
  Li2 Li 0.95346 0.07122 0.30619 1.00000
  Li3 Li 0.64727 0.69381 0.76503 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Li5 Li 0.35273 0.30619 0.23497 1.00000
  Li6 Li 0.04654 0.92878 0.69381 1.00000
  Li7 Li 0.88224 0.23497 0.92878 1.00000
  Hg1 Hg 0.23161 0.54442 0.16741 1.00000
  Hg2 Hg 0.93581 0.16741 0.62299 1.00000
  Hg3 Hg 0.59874 0.73788 0.08026 1.00000
  Hg4 Hg 0.48152 0.08026 0.34238 1.00000
  Hg5 Hg 0.31282 0.37701 0.54442 1.00000
  Hg6 Hg 0.13914 0.65762 0.73788 1.00000
  Hg7 Hg 0.86086 0.34238 0.26212 1.00000
  Hg8 Hg 0.68718 0.62299 0.45558 1.00000
  Hg9 Hg 0.51848 0.91974 0.65762 1.00000
  Hg10 Hg 0.40126 0.26212 0.91974 1.00000
  Hg11 Hg 0.06419 0.83259 0.37701 1.00000
  Hg12 Hg 0.76839 0.45558 0.83259 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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