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Na5Tl5Hg

Alexandria ALEX

Alex-ID: agm003674751 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Na5Tl5Hg
Alex-ID
agm003674751
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
371.01
ų
Cell a
6.1819
Å
Cell b
6.1819
Å
Cell c
11.2101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Tl5Hg
Na
5.00 · 45.5%
Tl
5.00 · 45.5%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-19.0767
eV
Raw total energy
-19.0767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

NaTl2 NaTl NaHg

Computed at

2022-04-09 15:02:00.012864

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: agm003674751).

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 agm003674751
data_agm003674751
_cell_length_a     6.18191
_cell_length_b     6.18191
_cell_length_c     11.21010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       371.01053
_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 0.66667 0.33333 0.20779 1.00000
  Na2 Na 0.66667 0.33333 0.79221 1.00000
  Na3 Na 0.33333 0.66667 0.32183 1.00000
  Na4 Na 0.33333 0.66667 0.67817 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33826 0.16913 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.26213 1.00000
  Tl3 Tl 0.83087 0.66174 0.50000 1.00000
  Tl4 Tl 0.83087 0.16913 0.50000 1.00000
  Tl5 Tl 0.00000 0.00000 0.73787 1.00000
  Hg1 Hg 0.33333 0.66667 0.00000 1.00000
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