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Li3HgRh2

Alexandria ALEX

Alex-ID: agm017490904 · Space group: C2/m (#12)

Basic Information

Formula
Li3HgRh2
Alex-ID
agm017490904
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.65
ų
Cell a
5.2595
Å
Cell b
4.6276
Å
Cell c
7.3059
Å
α angle
90.00
°
β angle
92.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HgRh2
Li
6.00 · 50.0%
Hg
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-43.8799
eV
Raw total energy
-43.8799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.5629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2864_spg71

Decomposition

LiHg LiRh

Computed at

2025-04-14 02:42:14

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: agm017490904).

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 agm017490904
data_agm017490904
_cell_length_a     5.25954
_cell_length_b     4.62757
_cell_length_c     7.30591
_cell_angle_alpha  90.00000
_cell_angle_beta   92.46297
_cell_angle_gamma  90.00000
_cell_volume       177.65317
_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 0.08056 0.25000 0.59578 1.00000
  Li2 Li 0.25015 0.75000 0.74998 1.00000
  Li3 Li 0.58065 0.75000 0.09566 1.00000
  Li4 Li 0.41935 0.25000 0.90434 1.00000
  Li5 Li 0.74985 0.25000 0.25002 1.00000
  Li6 Li 0.91944 0.75000 0.40422 1.00000
  Hg1 Hg 0.75011 0.75000 0.74995 1.00000
  Hg2 Hg 0.24989 0.25000 0.25005 1.00000
  Rh1 Rh 0.92110 0.25000 0.92456 1.00000
  Rh2 Rh 0.07890 0.75000 0.07544 1.00000
  Rh3 Rh 0.42120 0.75000 0.42450 1.00000
  Rh4 Rh 0.57880 0.25000 0.57550 1.00000
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