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Li4Ga3Hg4

Alexandria ALEX

Alex-ID: agm005705156 · Space group: Cmmm (#65)

Basic Information

Formula
Li4Ga3Hg4
Alex-ID
agm005705156
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.67
ų
Cell a
3.0456
Å
Cell b
8.8538
Å
Cell c
8.9480
Å
α angle
119.66
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ga3Hg4
Li
4.00 · 36.4%
Ga
3.00 · 27.3%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-20.5160
eV
Raw total energy
-20.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_223_spg65

Decomposition

Li2Ga7 Hg LiHg

Computed at

2023-07-02 01:06:35.592083

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: agm005705156).

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 agm005705156
data_agm005705156
_cell_length_a     3.04560
_cell_length_b     8.85378
_cell_length_c     8.94795
_cell_angle_alpha  119.65814
_cell_angle_beta   90.05292
_cell_angle_gamma  89.99973
_cell_volume       209.67226
_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 0.50025 0.23401 0.46812 1.00000
  Li2 Li 0.49975 0.76599 0.53188 1.00000
  Li3 Li 0.50001 0.76455 0.99996 1.00000
  Li4 Li 0.49999 0.23545 0.00004 1.00000
  Ga1 Ga 0.99969 0.91711 0.83426 1.00000
  Ga2 Ga 0.00031 0.08289 0.16574 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.99966 0.45412 0.31074 1.00000
  Hg2 Hg 0.00033 0.14335 0.68932 1.00000
  Hg3 Hg 0.00034 0.54588 0.68926 1.00000
  Hg4 Hg 0.99967 0.85665 0.31068 1.00000
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