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Na2Tl12Pb5

Alexandria ALEX

Alex-ID: agm005648905 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl12Pb5
Alex-ID
agm005648905
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.06
ų
Cell a
5.7823
Å
Cell b
10.9117
Å
Cell c
10.9117
Å
α angle
61.77
°
β angle
78.19
°
γ angle
78.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl12Pb5
Na
2.00 · 10.5%
Tl
12.00 · 63.2%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-49.6305
eV
Raw total energy
-49.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.6990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_307_spg12

Decomposition

NaTlPb2 NaPb3 Tl

Computed at

2023-06-26 00:16:23.392596

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: agm005648905).

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 agm005648905
data_agm005648905
_cell_length_a     5.78226
_cell_length_b     10.91172
_cell_length_c     10.91172
_cell_angle_alpha  61.76517
_cell_angle_beta   78.19217
_cell_angle_gamma  78.19219
_cell_volume       589.05810
_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 0.00000 0.24642 0.75358 1.00000
  Na2 Na 1.00000 0.75358 0.24642 1.00000
  Tl1 Tl 0.05658 0.89825 0.89825 1.00000
  Tl2 Tl 0.19827 0.54932 0.05476 1.00000
  Tl3 Tl 0.19827 0.05476 0.54932 1.00000
  Tl4 Tl 0.60297 0.64409 0.16149 1.00000
  Tl5 Tl 0.60297 0.16149 0.64409 1.00000
  Tl6 Tl 0.22227 0.41358 0.41358 1.00000
  Tl7 Tl 0.77773 0.58642 0.58642 1.00000
  Tl8 Tl 0.39703 0.35591 0.83851 1.00000
  Tl9 Tl 0.39703 0.83851 0.35591 1.00000
  Tl10 Tl 0.80173 0.45068 0.94524 1.00000
  Tl11 Tl 0.80173 0.94524 0.45068 1.00000
  Tl12 Tl 0.94342 0.10175 0.10175 1.00000
  Pb1 Pb 0.37833 0.19976 0.19976 1.00000
  Pb2 Pb 0.80356 0.30439 0.30439 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.19644 0.69561 0.69561 1.00000
  Pb5 Pb 0.62167 0.80024 0.80024 1.00000
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