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Li4TbHg2

Alexandria ALEX

Alex-ID: agm044229495 · Space group: R-3m (#166)

Basic Information

Formula
Li4TbHg2
Alex-ID
agm044229495
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.85
ų
Cell a
7.9661
Å
Cell b
7.9661
Å
Cell c
7.9661
Å
α angle
34.52
°
β angle
34.52
°
γ angle
34.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TbHg2
Li
4.00 · 57.1%
Tb
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-14.8028
eV
Raw total energy
-14.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9392
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_113_spg166

Decomposition

LiTbHg Li3Hg

Computed at

2025-04-18 12:19:59

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: agm044229495).

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 agm044229495
data_agm044229495
_cell_length_a     7.96607
_cell_length_b     7.96607
_cell_length_c     7.96607
_cell_angle_alpha  34.52205
_cell_angle_beta   34.52205
_cell_angle_gamma  34.52205
_cell_volume       144.84877
_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 0.57392 0.57392 0.57392 1.00000
  Li2 Li 0.85663 0.85663 0.85663 1.00000
  Li3 Li 0.42608 0.42608 0.42608 1.00000
  Li4 Li 0.14337 0.14337 0.14337 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.73713 0.73713 0.73713 1.00000
  Hg2 Hg 0.26287 0.26287 0.26287 1.00000
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