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Na2Tl7Pb3

Alexandria ALEX

Alex-ID: agm005605474 · Space group: P2/m (#10)

Basic Information

Formula
Na2Tl7Pb3
Alex-ID
agm005605474
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
364.94
ų
Cell a
3.4568
Å
Cell b
6.3634
Å
Cell c
17.1842
Å
α angle
105.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl7Pb3
Na
2.00 · 16.7%
Tl
7.00 · 58.3%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-30.7210
eV
Raw total energy
-30.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

NaTlPb2 Na2Tl5Pb Tl

Computed at

2023-06-13 12:37:30.869398

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: agm005605474).

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 agm005605474
data_agm005605474
_cell_length_a     3.45684
_cell_length_b     6.36336
_cell_length_c     17.18420
_cell_angle_alpha  105.10512
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.94250
_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 0.50000 0.38507 0.32607 1.00000
  Na2 Na 0.50000 0.61493 0.67393 1.00000
  Tl1 Tl 0.50000 0.24862 0.49886 1.00000
  Tl2 Tl 0.50000 0.75138 0.50114 1.00000
  Tl3 Tl 0.00000 0.45986 0.16788 1.00000
  Tl4 Tl 0.00000 0.00000 0.00000 1.00000
  Tl5 Tl 0.00000 0.54014 0.83212 1.00000
  Tl6 Tl 0.50000 0.05018 0.83121 1.00000
  Tl7 Tl 0.50000 0.94982 0.16879 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.89406 0.33945 1.00000
  Pb3 Pb 0.00000 0.10594 0.66055 1.00000
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