Li5(Tl2Hg)2

Alexandria ALEX

Alex-ID: agm005672996 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Li5(Tl2Hg)2

Alex-ID

agm005672996

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

470.74

Å³

Cell a

3.3518

Cell b

7.8225

Cell c

17.9538

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5(Tl2Hg)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0246

eV/atom

Formation energy

-0.2258

eV/atom

Corrected total energy

-44.4806

Raw total energy

-44.4806

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.4580

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

Li6Tl5Hg Li2TlHg Tl

Computed at

2023-06-22 01:51:01.906412

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: agm005672996).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005672996
data_agm005672996
_cell_length_a     3.35181
_cell_length_b     7.82254
_cell_length_c     17.95379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.74267
_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 0.00000 0.11781 0.57650 1.00000
  Li2 Li 0.00000 0.88219 0.42350 1.00000
  Li3 Li 0.00000 0.38219 0.07650 1.00000
  Li4 Li 0.00000 0.61781 0.92350 1.00000
  Li5 Li 0.00000 0.22922 0.79577 1.00000
  Li6 Li 0.00000 0.77078 0.20423 1.00000
  Li7 Li 0.00000 0.27078 0.29577 1.00000
  Li8 Li 0.00000 0.72922 0.70423 1.00000
  Li9 Li 0.00000 0.00000 0.00000 1.00000
  Li10 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.29627 0.94476 1.00000
  Tl2 Tl 0.50000 0.70373 0.05524 1.00000
  Tl3 Tl 0.50000 0.20373 0.44476 1.00000
  Tl4 Tl 0.50000 0.79627 0.55524 1.00000
  Tl5 Tl 0.50000 0.40919 0.63904 1.00000
  Tl6 Tl 0.50000 0.59081 0.36096 1.00000
  Tl7 Tl 0.50000 0.09081 0.13904 1.00000
  Tl8 Tl 0.50000 0.90919 0.86096 1.00000
  Hg1 Hg 0.50000 0.03000 0.69817 1.00000
  Hg2 Hg 0.50000 0.97000 0.30183 1.00000
  Hg3 Hg 0.50000 0.47000 0.19817 1.00000
  Hg4 Hg 0.50000 0.53000 0.80183 1.00000

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