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Li3GaHg6

Alexandria ALEX

Alex-ID: agm006036749 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3GaHg6
Alex-ID
agm006036749
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
418.65
ų
Cell a
4.8643
Å
Cell b
8.4994
Å
Cell c
10.5488
Å
α angle
106.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GaHg6
Li
6.00 · 30.0%
Ga
2.00 · 10.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-25.4331
eV
Raw total energy
-25.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
5.8775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Li2Ga7 Hg LiHg

Computed at

2023-09-17 01:55:50

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: agm006036749).

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 agm006036749
data_agm006036749
_cell_length_a     4.86434
_cell_length_b     8.49939
_cell_length_c     10.54881
_cell_angle_alpha  106.27637
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.64993
_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 0.25000 0.54796 0.39271 1.00000
  Li2 Li 0.75000 0.45204 0.60729 1.00000
  Li3 Li 0.25000 0.36188 0.79315 1.00000
  Li4 Li 0.75000 0.63812 0.20685 1.00000
  Li5 Li 0.25000 0.77201 0.98733 1.00000
  Li6 Li 0.75000 0.22799 0.01267 1.00000
  Ga1 Ga 0.25000 0.94142 0.57477 1.00000
  Ga2 Ga 0.75000 0.05858 0.42523 1.00000
  Hg1 Hg 0.25000 0.47458 0.08347 1.00000
  Hg2 Hg 0.75000 0.52542 0.91653 1.00000
  Hg3 Hg 0.25000 0.16108 0.17316 1.00000
  Hg4 Hg 0.75000 0.83892 0.82684 1.00000
  Hg5 Hg 0.25000 0.63479 0.68909 1.00000
  Hg6 Hg 0.75000 0.36521 0.31091 1.00000
  Hg7 Hg 0.25000 0.26320 0.50012 1.00000
  Hg8 Hg 0.75000 0.73680 0.49988 1.00000
  Hg9 Hg 0.25000 0.82559 0.28297 1.00000
  Hg10 Hg 0.75000 0.17441 0.71703 1.00000
  Hg11 Hg 0.25000 0.06853 0.86767 1.00000
  Hg12 Hg 0.75000 0.93147 0.13233 1.00000
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