Navigation

HEAS Data Platform · Materials Science Database

Na4Tl9Pb2

Alexandria ALEX

Alex-ID: agm005646639 · Space group: P-3m1 (#164)

Basic Information

Formula
Na4Tl9Pb2
Alex-ID
agm005646639
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
442.29
ų
Cell a
5.5002
Å
Cell b
5.5019
Å
Cell c
16.8741
Å
α angle
90.04
°
β angle
89.99
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl9Pb2
Na
4.00 · 26.7%
Tl
9.00 · 60.0%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-35.1305
eV
Raw total energy
-35.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_105_spg164

Decomposition

NaTl2 NaTlPb2 Na2Tl5Pb

Computed at

2023-06-16 23:00:42.116959

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: agm005646639).

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 agm005646639
data_agm005646639
_cell_length_a     5.50020
_cell_length_b     5.50187
_cell_length_c     16.87407
_cell_angle_alpha  90.03810
_cell_angle_beta   89.99194
_cell_angle_gamma  119.98456
_cell_volume       442.28962
_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 0.33333 0.66667 0.36663 1.00000
  Na2 Na 0.66667 0.33333 0.63337 1.00000
  Na3 Na 0.66667 0.33333 0.83554 1.00000
  Na4 Na 0.33333 0.66667 0.16446 1.00000
  Tl1 Tl 1.00000 1.00000 0.30037 1.00000
  Tl2 Tl 0.00000 0.00000 0.69963 1.00000
  Tl3 Tl 1.00000 0.99999 0.89716 1.00000
  Tl4 Tl 0.00000 0.00001 0.10284 1.00000
  Tl5 Tl 0.33333 0.66667 0.56365 1.00000
  Tl6 Tl 0.66667 0.33333 0.43635 1.00000
  Tl7 Tl 0.66667 0.33333 0.03272 1.00000
  Tl8 Tl 0.33333 0.66667 0.96728 1.00000
  Tl9 Tl 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.76281 1.00000
  Pb2 Pb 0.66667 0.33333 0.23719 1.00000
Get direct link