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Li3Hg2Rh

Alexandria ALEX

Alex-ID: agm034781551 · Space group: Cmmm (#65)

Basic Information

Formula
Li3Hg2Rh
Alex-ID
agm034781551
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.36
ų
Cell a
7.2793
Å
Cell b
7.2793
Å
Cell c
5.9912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Hg2Rh
Li
6.00 · 50.0%
Hg
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-30.4024
eV
Raw total energy
-30.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
3.6869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

LiHg LiRh

Computed at

2025-04-14 02:41:37

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: agm034781551).

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 agm034781551
data_agm034781551
_cell_length_a     7.27933
_cell_length_b     7.27933
_cell_length_c     5.99121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15734
_cell_volume       190.35869
_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 0.32537 0.67463 0.27788 1.00000
  Li2 Li 0.00000 0.00000 0.73011 1.00000
  Li3 Li 0.67463 0.32537 0.72212 1.00000
  Li4 Li 0.32537 0.67463 0.72212 1.00000
  Li5 Li 0.67463 0.32537 0.27788 1.00000
  Li6 Li 0.00000 0.00000 0.26989 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.83723 0.16277 0.00000 1.00000
  Hg4 Hg 0.16277 0.83723 0.00000 1.00000
  Rh1 Rh 0.83601 0.16399 0.50000 1.00000
  Rh2 Rh 0.16399 0.83601 0.50000 1.00000
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