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Na5(TlPb3)2

Alexandria ALEX

Alex-ID: agm005656734 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Na5(TlPb3)2
Alex-ID
agm005656734
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
787.55
ų
Cell a
3.5869
Å
Cell b
11.2866
Å
Cell c
19.4536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(TlPb3)2
Na
10.00 · 38.5%
Tl
4.00 · 15.4%
Pb
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-69.4110
eV
Raw total energy
-69.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

NaTl2 NaTlPb2 NaPb

Computed at

2023-06-20 08:17:46.783250

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: agm005656734).

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 agm005656734
data_agm005656734
_cell_length_a     3.58685
_cell_length_b     11.28663
_cell_length_c     19.45359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       787.54855
_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 0.29949 0.43797 1.00000
  Na2 Na 0.50000 0.70051 0.56203 1.00000
  Na3 Na 0.50000 0.79949 0.06203 1.00000
  Na4 Na 0.50000 0.20051 0.93797 1.00000
  Na5 Na 0.50000 0.55393 0.28004 1.00000
  Na6 Na 0.50000 0.44607 0.71996 1.00000
  Na7 Na 0.50000 0.05393 0.21996 1.00000
  Na8 Na 0.50000 0.94607 0.78004 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.30670 0.27114 1.00000
  Tl2 Tl 1.00000 0.69330 0.72886 1.00000
  Tl3 Tl 1.00000 0.80670 0.22886 1.00000
  Tl4 Tl 0.00000 0.19330 0.77114 1.00000
  Pb1 Pb 1.00000 0.06217 0.36379 1.00000
  Pb2 Pb 0.00000 0.93783 0.63621 1.00000
  Pb3 Pb 0.00000 0.56217 0.13621 1.00000
  Pb4 Pb 1.00000 0.43783 0.86379 1.00000
  Pb5 Pb 0.50000 0.30578 0.12511 1.00000
  Pb6 Pb 0.50000 0.69422 0.87489 1.00000
  Pb7 Pb 0.50000 0.80578 0.37489 1.00000
  Pb8 Pb 0.50000 0.19422 0.62511 1.00000
  Pb9 Pb 1.00000 0.56120 0.42584 1.00000
  Pb10 Pb 0.00000 0.43880 0.57416 1.00000
  Pb11 Pb 0.00000 0.06120 0.07416 1.00000
  Pb12 Pb 1.00000 0.93880 0.92584 1.00000
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