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Na2Li5Tl2Hg

Alexandria ALEX

Alex-ID: agm005142335 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2Li5Tl2Hg
Alex-ID
agm005142335
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
462.93
ų
Cell a
3.4356
Å
Cell b
11.6079
Å
Cell c
11.6079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li5Tl2Hg
Na
4.00 · 20.0%
Li
10.00 · 50.0%
Tl
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-37.6455
eV
Raw total energy
-37.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Li5Tl2 Li2Tl Li4TlHg3 Na8Hg3

Computed at

2022-07-14 21:57:31.070580

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: agm005142335).

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 agm005142335
data_agm005142335
_cell_length_a     3.43563
_cell_length_b     11.60787
_cell_length_c     11.60787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.92652
_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
  Na1 Na 0.00000 0.66954 0.16954 1.00000
  Na2 Na 0.00000 0.33046 0.83046 1.00000
  Na3 Na 0.00000 0.16954 0.33046 1.00000
  Na4 Na 0.00000 0.83046 0.66954 1.00000
  Li1 Li 0.50000 0.18494 0.05668 1.00000
  Li2 Li 0.50000 0.81506 0.94332 1.00000
  Li3 Li 0.50000 0.05668 0.81506 1.00000
  Li4 Li 0.50000 0.68494 0.44332 1.00000
  Li5 Li 0.50000 0.94332 0.18494 1.00000
  Li6 Li 0.50000 0.31506 0.55668 1.00000
  Li7 Li 0.50000 0.55668 0.68494 1.00000
  Li8 Li 0.50000 0.44332 0.31506 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.13426 0.63426 1.00000
  Tl2 Tl 0.00000 0.86574 0.36574 1.00000
  Tl3 Tl 0.00000 0.63426 0.86574 1.00000
  Tl4 Tl 0.00000 0.36574 0.13426 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
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