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Li2ReHg

Alexandria ALEX

Alex-ID: agm002844720 · Space group: I-42d (#122)

Basic Information

Formula
Li2ReHg
Alex-ID
agm002844720
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.98
ų
Cell a
6.9138
Å
Cell b
6.9138
Å
Cell c
5.5942
Å
α angle
51.83
°
β angle
51.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ReHg
Re
2.00 · 25.0%
Hg
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1005
eV/atom
Formation energy
0.8742
eV/atom
Corrected total energy
-26.2795
eV
Raw total energy
-26.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.6666
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2Hg Re

Computed at

2017-01-05 08:25:01

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: agm002844720).

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 agm002844720
data_agm002844720
_cell_length_a     6.91381
_cell_length_b     6.91381
_cell_length_c     5.59419
_cell_angle_alpha  51.83375
_cell_angle_beta   51.83375
_cell_angle_gamma  90.00000
_cell_volume       129.98465
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.63259 0.12500 0.25000 1.00000
  Li2 Li 0.11741 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.36741 0.75000 1.00000
  Li4 Li 0.87500 0.88259 0.75000 1.00000
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