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Li7Tb3Hg2

Alexandria ALEX

Alex-ID: agm101103151 · Space group: R-3m (#166)

Basic Information

Formula
Li7Tb3Hg2
Alex-ID
agm101103151
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
264.59
ų
Cell a
10.2011
Å
Cell b
10.2011
Å
Cell c
10.2011
Å
α angle
31.98
°
β angle
31.98
°
γ angle
31.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Tb3Hg2
Li
7.00 · 58.3%
Tb
3.00 · 25.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0707
eV/atom
Corrected total energy
-28.8636
eV
Raw total energy
-28.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
6.8001
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li4Hg Tb2Hg Tb

Computed at

2025-05-16 23:46:58

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: agm101103151).

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 agm101103151
data_agm101103151
_cell_length_a     10.20106
_cell_length_b     10.20106
_cell_length_c     10.20106
_cell_angle_alpha  31.98283
_cell_angle_beta   31.98283
_cell_angle_gamma  31.98283
_cell_volume       264.59485
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.41724 0.41724 0.92263 1.00000
  Li3 Li 0.92263 0.41724 0.41724 1.00000
  Li4 Li 0.41724 0.92263 0.41724 1.00000
  Li5 Li 0.58276 0.58276 0.07737 1.00000
  Li6 Li 0.58276 0.07737 0.58276 1.00000
  Li7 Li 0.07737 0.58276 0.58276 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.85430 0.85430 0.85430 1.00000
  Tb3 Tb 0.14570 0.14570 0.14570 1.00000
  Hg1 Hg 0.66666 0.66666 0.66666 1.00000
  Hg2 Hg 0.33334 0.33334 0.33334 1.00000
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