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Na5(Tl6Pb)2

Alexandria ALEX

Alex-ID: agm005643741 · Space group: C2/m (#12)

Basic Information

Formula
Na5(Tl6Pb)2
Alex-ID
agm005643741
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
585.97
ų
Cell a
6.0371
Å
Cell b
8.8390
Å
Cell c
11.8433
Å
α angle
111.91
°
β angle
91.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(Tl6Pb)2
Na
5.00 · 26.3%
Tl
12.00 · 63.2%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-42.6154
eV
Raw total energy
-42.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_431_spg12

Decomposition

NaTl2 Na2Tl5Pb

Computed at

2023-06-27 13:06:13.060953

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: agm005643741).

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 agm005643741
data_agm005643741
_cell_length_a     6.03706
_cell_length_b     8.83898
_cell_length_c     11.84327
_cell_angle_alpha  111.91094
_cell_angle_beta   91.84599
_cell_angle_gamma  90.00000
_cell_volume       585.97029
_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 0.58717 0.27098 0.54196 1.00000
  Na2 Na 0.05671 0.35979 0.71958 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.94329 0.64021 0.28042 1.00000
  Na5 Na 0.41283 0.72902 0.45804 1.00000
  Tl1 Tl 0.07378 0.07898 0.15795 1.00000
  Tl2 Tl 0.83181 0.97233 0.58554 1.00000
  Tl3 Tl 0.83181 0.61321 0.58554 1.00000
  Tl4 Tl 0.36308 0.05703 0.73343 1.00000
  Tl5 Tl 0.36308 0.67640 0.73343 1.00000
  Tl6 Tl 0.56259 0.43101 0.86202 1.00000
  Tl7 Tl 0.43741 0.56899 0.13798 1.00000
  Tl8 Tl 0.63692 0.94297 0.26657 1.00000
  Tl9 Tl 0.63692 0.32360 0.26657 1.00000
  Tl10 Tl 0.16819 0.02767 0.41446 1.00000
  Tl11 Tl 0.16819 0.38679 0.41446 1.00000
  Tl12 Tl 0.92622 0.92102 0.84205 1.00000
  Pb1 Pb 0.00000 0.68602 1.00000 1.00000
  Pb2 Pb 1.00000 0.31398 0.00000 1.00000
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