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Na7Tl12Pb

Alexandria ALEX

Alex-ID: agm005778331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na7Tl12Pb
Alex-ID
agm005778331
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
603.55
ų
Cell a
11.2978
Å
Cell b
8.7102
Å
Cell c
8.7102
Å
α angle
77.31
°
β angle
64.38
°
γ angle
115.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Tl12Pb
Na
7.00 · 35.0%
Tl
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-42.7590
eV
Raw total energy
-42.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

NaTl2 NaPb

Computed at

2023-07-16 04:15:10.263980

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: agm005778331).

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 agm005778331
data_agm005778331
_cell_length_a     11.29782
_cell_length_b     8.71025
_cell_length_c     8.71025
_cell_angle_alpha  77.31443
_cell_angle_beta   64.38274
_cell_angle_gamma  115.61727
_cell_volume       603.54878
_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 0.84979 0.27024 0.99875 1.00000
  Na2 Na 0.15146 0.00125 0.26899 1.00000
  Na3 Na 0.42045 0.26899 0.72976 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.57955 0.73101 0.27024 1.00000
  Na6 Na 0.84854 0.99875 0.73101 1.00000
  Na7 Na 0.15021 0.72976 0.00125 1.00000
  Tl1 Tl 0.73905 0.47815 0.26036 1.00000
  Tl2 Tl 0.00060 0.73964 0.73851 1.00000
  Tl3 Tl 0.59497 0.41178 0.99908 1.00000
  Tl4 Tl 0.40596 0.00092 0.41086 1.00000
  Tl5 Tl 0.73910 0.73851 0.52185 1.00000
  Tl6 Tl 0.81682 0.41086 0.58822 1.00000
  Tl7 Tl 0.18318 0.58914 0.41178 1.00000
  Tl8 Tl 0.26090 0.26149 0.47815 1.00000
  Tl9 Tl 0.59404 0.99908 0.58914 1.00000
  Tl10 Tl 0.40503 0.58822 0.00092 1.00000
  Tl11 Tl 0.99940 0.26036 0.26149 1.00000
  Tl12 Tl 0.26095 0.52185 0.73964 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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