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Li3GaHg3

Alexandria ALEX

Alex-ID: agm005992001 · Space group: Cmmm (#65)

Basic Information

Formula
Li3GaHg3
Alex-ID
agm005992001
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.17
ų
Cell a
6.5344
Å
Cell b
6.5344
Å
Cell c
6.3749
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GaHg3
Li
6.00 · 42.9%
Ga
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-23.0229
eV
Raw total energy
-23.0229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Li2Ga7 Hg LiHg

Computed at

2023-08-06 04:23:26.850043

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: agm005992001).

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 agm005992001
data_agm005992001
_cell_length_a     6.53437
_cell_length_b     6.53437
_cell_length_c     6.37485
_cell_angle_alpha  90.00785
_cell_angle_beta   90.00785
_cell_angle_gamma  89.26226
_cell_volume       272.17088
_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 0.99987 0.99987 0.77245 1.00000
  Li2 Li 0.49978 0.00020 0.23797 1.00000
  Li3 Li 0.00020 0.49978 0.23797 1.00000
  Li4 Li 0.50022 0.99980 0.76203 1.00000
  Li5 Li 0.99980 0.50022 0.76203 1.00000
  Li6 Li 0.00013 0.00013 0.22755 1.00000
  Ga1 Ga 0.28029 0.28029 0.99978 1.00000
  Ga2 Ga 0.71971 0.71971 0.00022 1.00000
  Hg1 Hg 0.25626 0.25626 0.50040 1.00000
  Hg2 Hg 0.26406 0.73594 0.50000 1.00000
  Hg3 Hg 0.73594 0.26406 0.50000 1.00000
  Hg4 Hg 0.28457 0.71543 0.00000 1.00000
  Hg5 Hg 0.71543 0.28457 1.00000 1.00000
  Hg6 Hg 0.74374 0.74374 0.49960 1.00000
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